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CHEMBRIDGE-ZINC02746530

 MMsINC code: MMs00714918
Type: Neutral
Formula: C22H22N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1
InChI:   InChI=1/C22H22N2O3/c1-26-16-7-4-6-15(12-16)21-13-19(18-9-2-3-10-20(18)24-21)22(25)23-14-17-8-5-11-27-17/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.26013  SlogP: 3.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016435  Sterimol/B1: 2.44794  Sterimol/B2: 3.08092  Sterimol/B3: 3.1237
  Sterimol/B4: 10.8285  Sterimol/L: 17.7564 
 
 Surface and Volume Properties
  Accessible surface: 659.95  Positive charged surface: 438.981  Negative charged surface: 209.044  Volume: 354.375
  Hydrophobic surface: 586.491  Hydrophilic surface: 73.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.