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CHEMBRIDGE-ZINC00434351

 MMsINC code: MMs00613918
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC1(N(C2CCCCC2)C(=O)c2c1cccc2)c1[nH]ccn1
InChI:   InChI=1/C17H19N3O2/c21-15-13-8-4-5-9-14(13)17(22,16-18-10-11-19-16)20(15)12-6-2-1-3-7-12/h4-5,8-12,22H,1-3,6-7H2,(H,18,19)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.07592  SlogP: 2.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145545  Sterimol/B1: 2.53427  Sterimol/B2: 2.68284  Sterimol/B3: 4.63076
  Sterimol/B4: 8.47916  Sterimol/L: 13.9576 
 
 Surface and Volume Properties
  Accessible surface: 508.836  Positive charged surface: 337.592  Negative charged surface: 171.244  Volume: 285.625
  Hydrophobic surface: 407.229  Hydrophilic surface: 101.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.