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NCID-ZINC01668382

 MMsINC code: MMs02304473
Type: Neutral
Formula: C27H32ClNO2
SMILES:   Clc1ccc(cc1)C(Cc1ccc(OC)cc1)c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-10-23(11-17-26)27(22-8-12-24(28)13-9-22)20-21-6-14-25(30-3)15-7-21/h6-17,27H,4-5,18-20H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.011 g/mol  logS: -6.906  SlogP: 6.44377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549169  Sterimol/B1: 2.49503  Sterimol/B2: 3.05126  Sterimol/B3: 4.63851
  Sterimol/B4: 9.88158  Sterimol/L: 21.0841 
 
 Surface and Volume Properties
  Accessible surface: 775.436  Positive charged surface: 502.069  Negative charged surface: 273.367  Volume: 447.875
  Hydrophobic surface: 719.029  Hydrophilic surface: 56.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02304474
NCID-ZINC01668382