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ENAMINE-ZINC06651139

 MMsINC code: MMs01691981
Type: Neutral
Formula: C17H22N3O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)C=1C=CC(=O)NC=1
InChI:   InChI=1/C17H21N3O3/c21-16-7-6-13(11-18-16)17(22)19-12-14(15-5-4-10-23-15)20-8-2-1-3-9-20/h4-7,10-11,14H,1-3,8-9,12H2,(H,18,21)(H,19,22)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -3.01962  SlogP: 0.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118366  Sterimol/B1: 2.097  Sterimol/B2: 3.11321  Sterimol/B3: 4.79996
  Sterimol/B4: 8.39237  Sterimol/L: 15.8029 
 
 Surface and Volume Properties
  Accessible surface: 559.026  Positive charged surface: 370.081  Negative charged surface: 188.945  Volume: 311.375
  Hydrophobic surface: 439.754  Hydrophilic surface: 119.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01691982
ENAMINE-ZINC06651139