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ASINEX-ZINC04969556

 MMsINC code: MMs00418542
Type: Tautomer
Formula: C21H29N5
SMILES:   n12nc(cc1N=C(C=C2NCC(CN(C)C)(C)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H29N5/c1-15-8-7-9-17(10-15)18-12-20-23-16(2)11-19(26(20)24-18)22-13-21(3,4)14-25(5)6/h7-12,22H,13-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -4.4046  SlogP: 3.94032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454507  Sterimol/B1: 1.969  Sterimol/B2: 3.74597  Sterimol/B3: 4.33087
  Sterimol/B4: 10.782  Sterimol/L: 17.8146 
 
 Surface and Volume Properties
  Accessible surface: 672.744  Positive charged surface: 466.207  Negative charged surface: 206.537  Volume: 374.625
  Hydrophobic surface: 603.069  Hydrophilic surface: 69.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00418541
ASINEX-ZINC04969556