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IBS-ZINC02320058

 MMsINC code: MMs01831517
Type: Neutral
Formula: C26H24ClNO
SMILES:   Clc1ccccc1NC(=O)C1C2c3c(C(c4c2cccc4)C1CCC)cccc3
InChI:   InChI=1/C26H24ClNO/c1-2-9-20-23-16-10-3-5-12-18(16)24(19-13-6-4-11-17(19)23)25(20)26(29)28-22-15-8-7-14-21(22)27/h3-8,10-15,20,23-25H,2,9H2,1H3,(H,28,29)/t20-,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.937 g/mol  logS: -7.79128  SlogP: 6.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257173  Sterimol/B1: 2.32412  Sterimol/B2: 4.33799  Sterimol/B3: 6.15909
  Sterimol/B4: 9.08436  Sterimol/L: 15.7779 
 
 Surface and Volume Properties
  Accessible surface: 653.602  Positive charged surface: 363.591  Negative charged surface: 290.01  Volume: 390.75
  Hydrophobic surface: 609.28  Hydrophilic surface: 44.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.