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PUBCHEM-ZINC03737345

 MMsINC code: MMs03064559
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)C(C)C
InChI:   InChI=1/C21H23ClN2O/c1-12(2)13-4-7-19(25-3)17(10-13)20-21-15(8-9-23-20)16-11-14(22)5-6-18(16)24-21/h4-7,10-12,20,23-24H,8-9H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.809  SlogP: 5.28387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237286  Sterimol/B1: 3.86898  Sterimol/B2: 4.19207  Sterimol/B3: 4.92271
  Sterimol/B4: 6.84093  Sterimol/L: 16.1866 
 
 Surface and Volume Properties
  Accessible surface: 622.63  Positive charged surface: 402.758  Negative charged surface: 213.927  Volume: 348.875
  Hydrophobic surface: 553.441  Hydrophilic surface: 69.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064560
PUBCHEM-ZINC03737345