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COMGENEX-ZINC04560270

 MMsINC code: MMs01146077
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(NCCC)C
InChI:   InChI=1/C16H23N3O/c1-4-10-17-12(3)15-18-14-9-7-6-8-13(14)16(20)19(15)11-5-2/h6-9,12,17H,4-5,10-11H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.39 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: 0.109835  Sterimol/B1: 2.64337  Sterimol/B2: 3.25244  Sterimol/B3: 4.96846
  Sterimol/B4: 6.85758  Sterimol/L: 15.3335 
 
 Surface and Volume Properties
  Accessible surface: 538.613  Positive charged surface: 364.306  Negative charged surface: 174.307  Volume: 289
  Hydrophobic surface: 422.229  Hydrophilic surface: 116.384
 
 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


MMs01146078
COMGENEX-ZINC04560270