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COMGENEX-ZINC04921956

 MMsINC code: MMs01169217
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(C)C)C(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C23H31N5O2/c1-17(2)14-27(15-21-10-7-11-26(21)5)22(29)16-28(18(3)4)23(30)25-20-9-6-8-19(12-20)13-24/h6-12,17-18H,14-16H2,1-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.38293  SlogP: 4.44948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140817  Sterimol/B1: 2.53502  Sterimol/B2: 2.81611  Sterimol/B3: 6.39729
  Sterimol/B4: 8.94266  Sterimol/L: 19.5005 
 
 Surface and Volume Properties
  Accessible surface: 706.984  Positive charged surface: 444.156  Negative charged surface: 262.828  Volume: 420.625
  Hydrophobic surface: 490.298  Hydrophilic surface: 216.686
 
 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: no related molecules available.