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ASINEX-ZINC04969560

 MMsINC code: MMs00418546
Type: Tautomer
Formula: C21H29N5
SMILES:   n12nc(cc1N=C(C=C2NCCCN(CC)CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H29N5/c1-5-25(6-2)12-8-11-22-20-14-17(4)23-21-15-19(24-26(20)21)18-10-7-9-16(3)13-18/h7,9-10,13-15,22H,5-6,8,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -4.65548  SlogP: 4.08442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350427  Sterimol/B1: 2.45192  Sterimol/B2: 3.00862  Sterimol/B3: 5.02074
  Sterimol/B4: 10.8536  Sterimol/L: 18.6368 
 
 Surface and Volume Properties
  Accessible surface: 702.215  Positive charged surface: 475.278  Negative charged surface: 226.938  Volume: 373.75
  Hydrophobic surface: 603.035  Hydrophilic surface: 99.18
 
 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:


MMs00418545
ASINEX-ZINC04969560