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PUBCHEM-ZINC01173571

 MMsINC code: MMs02783092
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1ccc(OC(C(=O)N2CCN(CC2)Cc2ccccc2)(C)C)cc1
InChI:   InChI=1/C21H25ClN2O2/c1-21(2,26-19-10-8-18(22)9-11-19)20(25)24-14-12-23(13-15-24)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -4.70518  SlogP: 4.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188641  Sterimol/B1: 2.48924  Sterimol/B2: 2.5001  Sterimol/B3: 6.211
  Sterimol/B4: 8.7937  Sterimol/L: 14.3499 
 
 Surface and Volume Properties
  Accessible surface: 622.503  Positive charged surface: 369.976  Negative charged surface: 252.526  Volume: 361.125
  Hydrophobic surface: 557.445  Hydrophilic surface: 65.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02783093
PUBCHEM-ZINC01173571