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COMGENEX-ZINC04422091

 MMsINC code: MMs01138544
Type: Neutral
Formula: C21H25ClN4O3
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)CN(C(=O)CC)CC=C
InChI:   InChI=1/C21H25ClN4O3/c1-3-11-25(18(27)4-2)14-19(28)26-12-6-5-10-17(26)21-23-20(24-29-21)15-8-7-9-16(22)13-15/h3,7-9,13,17H,1,4-6,10-12,14H2,2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.909 g/mol  logS: -5.48425  SlogP: 3.9637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228367  Sterimol/B1: 2.02224  Sterimol/B2: 2.56609  Sterimol/B3: 7.88136
  Sterimol/B4: 10.8892  Sterimol/L: 15.247 
 
 Surface and Volume Properties
  Accessible surface: 701.016  Positive charged surface: 417.583  Negative charged surface: 283.433  Volume: 390.375
  Hydrophobic surface: 558.586  Hydrophilic surface: 142.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.