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ANALYTICONDISCOVERY-ZINC04147820

 MMsINC code: MMs00029110
Type: Ionized
Formula: C24H28N9O3+
SMILES:   O1C2C(OCC2[NH2+]Cc2ccc(N(C)C)cc2)C(n2nnnc2Oc2ccc(-n3ncnc3)cc
2)C1
InChI:   InChI=1/C24H27N9O3/c1-31(2)17-5-3-16(4-6-17)11-26-20-12-34-23-21(13-35-22(20)23)33-24(28-29-30-33)36-19-9-7-18(8-10-19)32-15-25-14-27-32/h3-10,14-15,20-23,26H,11-13H2,1-2H3/p+1/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.548 g/mol  logS: -3.95111  SlogP: 0.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032967  Sterimol/B1: 2.75404  Sterimol/B2: 4.64801  Sterimol/B3: 4.67574
  Sterimol/B4: 8.33957  Sterimol/L: 25.4806 
 
 Surface and Volume Properties
  Accessible surface: 821.62  Positive charged surface: 571.592  Negative charged surface: 215.582  Volume: 458.5
  Hydrophobic surface: 660.234  Hydrophilic surface: 161.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00029109
ANALYTICONDISCOVERY-ZINC04147820