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PUBCHEM-ZINC03737325

 MMsINC code: MMs03064541
Type: Neutral
Formula: C23H27ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)C(CC)(C)C
InChI:   InChI=1/C23H27ClN2O/c1-5-23(2,3)14-6-9-20(27-4)18(12-14)21-22-16(10-11-25-21)17-13-15(24)7-8-19(17)26-22/h6-9,12-13,21,25-26H,5,10-11H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.935 g/mol  logS: -6.83944  SlogP: 5.84807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213287  Sterimol/B1: 3.43381  Sterimol/B2: 3.87331  Sterimol/B3: 6.2544
  Sterimol/B4: 6.96111  Sterimol/L: 17.0032 
 
 Surface and Volume Properties
  Accessible surface: 646.124  Positive charged surface: 417.641  Negative charged surface: 222.763  Volume: 377
  Hydrophobic surface: 566.415  Hydrophilic surface: 79.709
 
 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


MMs03064542
PUBCHEM-ZINC03737325