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ENAMINE-ZINC05062219

 MMsINC code: MMs01580868
Type: Neutral
Formula: C21H27ClN2O2
SMILES:   Clc1cc(ccc1)CNC(=O)CNC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H27ClN2O2/c22-18-3-1-2-14(7-18)12-23-20(26)13-24-19(25)11-21-8-15-4-16(9-21)6-17(5-15)10-21/h1-3,7,15-17H,4-6,8-13H2,(H,23,26)(H,24,25)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.912 g/mol  logS: -6.97786  SlogP: 3.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536305  Sterimol/B1: 2.45957  Sterimol/B2: 3.42406  Sterimol/B3: 4.72756
  Sterimol/B4: 5.87037  Sterimol/L: 19.2653 
 
 Surface and Volume Properties
  Accessible surface: 644.156  Positive charged surface: 429.346  Negative charged surface: 214.81  Volume: 359.125
  Hydrophobic surface: 557.322  Hydrophilic surface: 86.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.