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COMGENEX-ZINC04761063

 MMsINC code: MMs01158409
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C(N(CCC(=O)NC1CCN(CC1)Cc1ccccc1)CCC)c1nccnc1
InChI:   InChI=1/C23H31N5O2/c1-2-13-28(23(30)21-17-24-11-12-25-21)16-10-22(29)26-20-8-14-27(15-9-20)18-19-6-4-3-5-7-19/h3-7,11-12,17,20H,2,8-10,13-16,18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -1.8633  SlogP: 2.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458828  Sterimol/B1: 2.59284  Sterimol/B2: 3.15023  Sterimol/B3: 4.38352
  Sterimol/B4: 8.62339  Sterimol/L: 19.5798 
 
 Surface and Volume Properties
  Accessible surface: 719.027  Positive charged surface: 539.649  Negative charged surface: 179.378  Volume: 416.75
  Hydrophobic surface: 600.455  Hydrophilic surface: 118.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01158410
COMGENEX-ZINC04761063