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ANALYTICONDISCOVERY-ZINC04147820

 MMsINC code: MMs00029109
Type: Neutral
Formula: C24H27N9O3
SMILES:   O1C2C(OCC2n2nnnc2Oc2ccc(-n3ncnc3)cc2)C(NCc2ccc(N(C)C)cc2)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/t20-,21-,22+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=178.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.54 g/mol  logS: -3.9755  SlogP: 1.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376684  Sterimol/B1: 2.32391  Sterimol/B2: 3.85145  Sterimol/B3: 5.1034
  Sterimol/B4: 7.77471  Sterimol/L: 25.6932 
 
 Surface and Volume Properties
  Accessible surface: 807.646  Positive charged surface: 559.399  Negative charged surface: 215.041  Volume: 449.5
  Hydrophobic surface: 654.569  Hydrophilic surface: 153.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00029110
ANALYTICONDISCOVERY-ZINC04147820