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COMGENEX-ZINC06873185

 MMsINC code: MMs01219938
Type: Neutral
Formula: C23H34N4O
SMILES:   O=C(N1CCN(CC1)CC)c1c(n(nc1CCC)-c1ccccc1C)CCC
InChI:   InChI=1/C23H34N4O/c1-5-10-19-22(23(28)26-16-14-25(7-3)15-17-26)21(11-6-2)27(24-19)20-13-9-8-12-18(20)4/h8-9,12-13H,5-7,10-11,14-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -4.1741  SlogP: 3.86336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202195  Sterimol/B1: 2.20992  Sterimol/B2: 4.35395  Sterimol/B3: 5.24256
  Sterimol/B4: 9.79577  Sterimol/L: 16.5614 
 
 Surface and Volume Properties
  Accessible surface: 683.852  Positive charged surface: 490.713  Negative charged surface: 193.14  Volume: 409
  Hydrophobic surface: 586.643  Hydrophilic surface: 97.209
 
 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


MMs01219939
COMGENEX-ZINC06873185