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ENAMINE-ZINC06589797

 MMsINC code: MMs01680896
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(C)c1ccccc1C(NC(C)C=1NC(=O)c2c(N=1)cccc2)C
InChI:   InChI=1/C19H21N3O2/c1-12(14-8-5-7-11-17(14)24-3)20-13(2)18-21-16-10-6-4-9-15(16)19(23)22-18/h4-13,20H,1-3H3,(H,21,22,23)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.43109  SlogP: 3.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137539  Sterimol/B1: 2.02308  Sterimol/B2: 4.20998  Sterimol/B3: 5.99203
  Sterimol/B4: 6.72902  Sterimol/L: 16.1105 
 
 Surface and Volume Properties
  Accessible surface: 586.067  Positive charged surface: 383.477  Negative charged surface: 202.59  Volume: 321.25
  Hydrophobic surface: 468.378  Hydrophilic surface: 117.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01680897
ENAMINE-ZINC06589797