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COMGENEX-ZINC06874251

 MMsINC code: MMs01220866
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(N1CCN(CC1)C)c1c(n(nc1CCC)-c1ccccc1C)CC
InChI:   InChI=1/C21H30N4O/c1-5-9-17-20(21(26)24-14-12-23(4)13-15-24)18(6-2)25(22-17)19-11-8-7-10-16(19)3/h7-8,10-11H,5-6,9,12-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.33167  SlogP: 3.08316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130609  Sterimol/B1: 2.20497  Sterimol/B2: 3.09902  Sterimol/B3: 4.87807
  Sterimol/B4: 11.1934  Sterimol/L: 15.7582 
 
 Surface and Volume Properties
  Accessible surface: 634.94  Positive charged surface: 469.615  Negative charged surface: 165.324  Volume: 375.75
  Hydrophobic surface: 560.733  Hydrophilic surface: 74.207
 
 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


MMs01220867
COMGENEX-ZINC06874251