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IBS-ZINC01818143

 MMsINC code: MMs01777054
Type: Neutral
Formula: C26H30ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(c1ccc(OC(C)C)cc1)c1ccccc1)C
InChI:   InChI=1/C26H30ClNO/c1-19(2)29-25-15-11-23(12-16-25)26(22-7-5-4-6-8-22)17-18-28-20(3)21-9-13-24(27)14-10-21/h4-16,19-20,26,28H,17-18H2,1-3H3/t20-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.985 g/mol  logS: -6.56528  SlogP: 7.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112549  Sterimol/B1: 3.3758  Sterimol/B2: 4.80956  Sterimol/B3: 5.86756
  Sterimol/B4: 7.85595  Sterimol/L: 19.5847 
 
 Surface and Volume Properties
  Accessible surface: 752.433  Positive charged surface: 434.171  Negative charged surface: 318.262  Volume: 422.625
  Hydrophobic surface: 673.463  Hydrophilic surface: 78.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01777055
IBS-ZINC01818143