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CHEMSTAR-ZINC00712007

 MMsINC code: MMs01076302
Type: Neutral
Formula: C18H23N3O
SMILES:   O=C(Nc1cc(nc2c1cccc2)C)CNC1CCCCC1
InChI:   InChI=1/C18H23N3O/c1-13-11-17(15-9-5-6-10-16(15)20-13)21-18(22)12-19-14-7-3-2-4-8-14/h5-6,9-11,14,19H,2-4,7-8,12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -3.72698  SlogP: 3.40402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390605  Sterimol/B1: 1.969  Sterimol/B2: 3.66199  Sterimol/B3: 3.94157
  Sterimol/B4: 8.88964  Sterimol/L: 17.4741 
 
 Surface and Volume Properties
  Accessible surface: 576.564  Positive charged surface: 397.823  Negative charged surface: 173.904  Volume: 304.625
  Hydrophobic surface: 509.417  Hydrophilic surface: 67.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01076303
CHEMSTAR-ZINC00712007