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COMGENEX-ZINC00250504

 MMsINC code: MMs01120738
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(NCC)CC
InChI:   InChI=1/C16H23N3O/c1-4-11-19-15(13(5-2)17-6-3)18-14-10-8-7-9-12(14)16(19)20/h7-10,13,17H,4-6,11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.23757  SlogP: 2.9705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211552  Sterimol/B1: 2.29158  Sterimol/B2: 3.73764  Sterimol/B3: 5.10157
  Sterimol/B4: 8.90032  Sterimol/L: 13.6019 
 
 Surface and Volume Properties
  Accessible surface: 526.771  Positive charged surface: 354.924  Negative charged surface: 171.847  Volume: 290.125
  Hydrophobic surface: 419.129  Hydrophilic surface: 107.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01120739
COMGENEX-ZINC00250504