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COMGENEX-ZINC06696643

 MMsINC code: MMs01188438
Type: Neutral
Formula: C21H32N4O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CCN(C)C)C(C)C
InChI:   InChI=1/C21H32N4O/c1-16(2)21(26)25(12-11-23(5)6)15-20-22-9-10-24(20)14-19-13-17(3)7-8-18(19)4/h7-10,13,16H,11-12,14-15H2,1-6H3

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Potential Energy
Epot(MMFF94)=85.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -2.7796  SlogP: 3.62724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289103  Sterimol/B1: 2.33166  Sterimol/B2: 4.05123  Sterimol/B3: 8.45262
  Sterimol/B4: 8.62896  Sterimol/L: 14.0007 
 
 Surface and Volume Properties
  Accessible surface: 632.234  Positive charged surface: 470.117  Negative charged surface: 162.117  Volume: 384.25
  Hydrophobic surface: 553.152  Hydrophilic surface: 79.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01188439
COMGENEX-ZINC06696643