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COMGENEX-ZINC00250493

 MMsINC code: MMs01120726
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(NC)C
InChI:   InChI=1/C14H19N3O/c1-4-9-17-13(10(2)15-3)16-12-8-6-5-7-11(12)14(17)18/h5-8,10,15H,4,9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.70859  SlogP: 2.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12203  Sterimol/B1: 2.38847  Sterimol/B2: 2.6968  Sterimol/B3: 4.41138
  Sterimol/B4: 7.73048  Sterimol/L: 12.5744 
 
 Surface and Volume Properties
  Accessible surface: 486.355  Positive charged surface: 334.869  Negative charged surface: 151.486  Volume: 254.75
  Hydrophobic surface: 388.236  Hydrophilic surface: 98.119
 
 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


MMs01120727
COMGENEX-ZINC00250493