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ASINEX-ZINC04902384

 MMsINC code: MMs00399367
Type: Tautomer
Formula: C20H22N6
SMILES:   n12nc(cc1N=C(C=C2NCCCn1ccnc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H22N6/c1-15-4-6-17(7-5-15)18-13-20-23-16(2)12-19(26(20)24-18)22-8-3-10-25-11-9-21-14-25/h4-7,9,11-14,22H,3,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.438 g/mol  logS: -4.39574  SlogP: 3.90572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210043  Sterimol/B1: 2.98754  Sterimol/B2: 3.51544  Sterimol/B3: 3.70284
  Sterimol/B4: 10.4544  Sterimol/L: 18.5271 
 
 Surface and Volume Properties
  Accessible surface: 660.626  Positive charged surface: 440.772  Negative charged surface: 219.854  Volume: 348.25
  Hydrophobic surface: 572.167  Hydrophilic surface: 88.459
 
 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:


MMs00399366
ASINEX-ZINC04902384