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COMGENEX-ZINC06711549

 MMsINC code: MMs01191458
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C(NCC(C)C)c1n(c2c(c1)cc(N)cc2)CCC(C)C
InChI:   InChI=1/C18H27N3O/c1-12(2)7-8-21-16-6-5-15(19)9-14(16)10-17(21)18(22)20-11-13(3)4/h5-6,9-10,12-13H,7-8,11,19H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -3.87889  SlogP: 3.9218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562186  Sterimol/B1: 2.36785  Sterimol/B2: 3.43694  Sterimol/B3: 4.25028
  Sterimol/B4: 10.2973  Sterimol/L: 14.9543 
 
 Surface and Volume Properties
  Accessible surface: 604.762  Positive charged surface: 412.983  Negative charged surface: 185.81  Volume: 323
  Hydrophobic surface: 429.682  Hydrophilic surface: 175.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.