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COMGENEX-ZINC04459053

 MMsINC code: MMs01140357
Type: Neutral
Formula: C24H25ClN2O3
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1cc2OCOc2cc1)C(CC)C
InChI:   InChI=1/C24H25ClN2O3/c1-3-17(2)27(24(28)19-9-10-22-23(13-19)30-16-29-22)15-21-8-5-11-26(21)14-18-6-4-7-20(25)12-18/h4-13,17H,3,14-16H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.928 g/mol  logS: -4.99655  SlogP: 5.8922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157208  Sterimol/B1: 2.38163  Sterimol/B2: 4.13512  Sterimol/B3: 5.68058
  Sterimol/B4: 7.42892  Sterimol/L: 18.0735 
 
 Surface and Volume Properties
  Accessible surface: 661.113  Positive charged surface: 367.477  Negative charged surface: 293.636  Volume: 399
  Hydrophobic surface: 528.419  Hydrophilic surface: 132.694
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.