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COMGENEX-ZINC06754269

 MMsINC code: MMs01200017
Type: Tautomer
Formula: C24H31ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)NC(C(C)C)C1N(CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C24H31ClN2O3/c1-6-27-11-10-16-13-20(29-4)21(30-5)14-19(16)23(27)22(15(2)3)26-24(28)17-8-7-9-18(25)12-17/h7-9,12-15,22-23H,6,10-11H2,1-5H3,(H,26,28)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.976 g/mol  logS: -5.27368  SlogP: 4.82637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150718  Sterimol/B1: 2.52572  Sterimol/B2: 4.75171  Sterimol/B3: 4.75554
  Sterimol/B4: 11.1282  Sterimol/L: 15.0737 
 
 Surface and Volume Properties
  Accessible surface: 632.935  Positive charged surface: 421.095  Negative charged surface: 211.84  Volume: 410.75
  Hydrophobic surface: 551.822  Hydrophilic surface: 81.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01200016
COMGENEX-ZINC06754269