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ANALYTICONDISCOVERY-ZINC05433965

 MMsINC code: MMs00037859
Type: Neutral
Formula: C21H28N4O3
SMILES:   O1C2C(OCC2NCC(C)C)C(Nc2nc(ccn2)-c2ccccc2OC)C1
InChI:   InChI=1/C21H28N4O3/c1-13(2)10-23-16-11-27-20-17(12-28-19(16)20)25-21-22-9-8-15(24-21)14-6-4-5-7-18(14)26-3/h4-9,13,16-17,19-20,23H,10-12H2,1-3H3,(H,22,24,25)/t16-,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.21215  SlogP: 2.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291014  Sterimol/B1: 3.33304  Sterimol/B2: 4.01136  Sterimol/B3: 4.58951
  Sterimol/B4: 6.33447  Sterimol/L: 21.2261 
 
 Surface and Volume Properties
  Accessible surface: 688.973  Positive charged surface: 532.473  Negative charged surface: 151.376  Volume: 381.625
  Hydrophobic surface: 572.76  Hydrophilic surface: 116.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00037860
ANALYTICONDISCOVERY-ZINC05433965