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COMGENEX-ZINC06833560

 MMsINC code: MMs01212869
Type: Neutral
Formula: C21H29ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C21H29ClN2O3/c1-14(2)12-23-19(25)18-13-27-21(9-7-15(3)8-10-21)24(18)20(26)16-5-4-6-17(22)11-16/h4-6,11,14-15,18H,7-10,12-13H2,1-3H3,(H,23,25)/t15-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=319.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.927 g/mol  logS: -5.39643  SlogP: 3.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938187  Sterimol/B1: 3.29309  Sterimol/B2: 4.40721  Sterimol/B3: 5.26808
  Sterimol/B4: 6.01885  Sterimol/L: 16.0113 
 
 Surface and Volume Properties
  Accessible surface: 587.862  Positive charged surface: 394.009  Negative charged surface: 193.854  Volume: 367
  Hydrophobic surface: 503.628  Hydrophilic surface: 84.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.