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ENAMINE-ZINC06590965

 MMsINC code: MMs01682209
Type: Neutral
Formula: C23H32N4O
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H32N4O/c1-17(2)19-8-7-9-20(18(3)4)23(19)25-22(28)16-26-12-14-27(15-13-26)21-10-5-6-11-24-21/h5-11,17-18H,12-16H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.536 g/mol  logS: -4.79039  SlogP: 4.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111556  Sterimol/B1: 3.09139  Sterimol/B2: 3.57511  Sterimol/B3: 5.05448
  Sterimol/B4: 8.4868  Sterimol/L: 17.8621 
 
 Surface and Volume Properties
  Accessible surface: 682.776  Positive charged surface: 502.078  Negative charged surface: 180.697  Volume: 397.375
  Hydrophobic surface: 568.075  Hydrophilic surface: 114.701
 
 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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Ions/Tautomers related molecules


MMs01682210
ENAMINE-ZINC06590965