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CHEMDIV-ZINC04669254

 MMsINC code: MMs00940790
Type: Neutral
Formula: C22H30N4O2
SMILES:   O1CCN(CC1)CCCN(Cc1cccnc1)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C22H30N4O2/c1-18-6-7-21(15-19(18)2)24-22(27)26(17-20-5-3-8-23-16-20)10-4-9-25-11-13-28-14-12-25/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.17094  SlogP: 3.72124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891434  Sterimol/B1: 2.36382  Sterimol/B2: 3.09747  Sterimol/B3: 5.19645
  Sterimol/B4: 10.7153  Sterimol/L: 17.7885 
 
 Surface and Volume Properties
  Accessible surface: 698.486  Positive charged surface: 522.96  Negative charged surface: 175.526  Volume: 391.625
  Hydrophobic surface: 638.075  Hydrophilic surface: 60.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00940791
CHEMDIV-ZINC04669254