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PUBCHEM-ZINC06175364

 MMsINC code: MMs03581498
Type: Neutral
Formula: C26H32ClNO
SMILES:   Clc1ccccc1COc1ccccc1CNC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H32ClNO/c1-18(26-13-19-10-20(14-26)12-21(11-19)15-26)28-16-22-6-3-5-9-25(22)29-17-23-7-2-4-8-24(23)27/h2-9,18-21,28H,10-17H2,1H3/t18-,19-,20+,21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.001 g/mol  logS: -7.72288  SlogP: 7.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120864  Sterimol/B1: 2.18536  Sterimol/B2: 5.28222  Sterimol/B3: 5.71429
  Sterimol/B4: 8.55515  Sterimol/L: 16.2616 
 
 Surface and Volume Properties
  Accessible surface: 664.6  Positive charged surface: 416.417  Negative charged surface: 248.182  Volume: 413.75
  Hydrophobic surface: 643.543  Hydrophilic surface: 21.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs03581499
PUBCHEM-ZINC06175364