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COMGENEX-ZINC06689592

 MMsINC code: MMs01184738
Type: Neutral
Formula: C21H26ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(=O)C1CCC1)CC1OCCC1
InChI:   InChI=1/C21H26ClN3O2/c22-19-9-2-1-5-17(19)13-24-11-10-23-20(24)15-25(14-18-8-4-12-27-18)21(26)16-6-3-7-16/h1-2,5,9-11,16,18H,3-4,6-8,12-15H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.911 g/mol  logS: -3.77636  SlogP: 4.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211128  Sterimol/B1: 2.50741  Sterimol/B2: 5.06014  Sterimol/B3: 6.38142
  Sterimol/B4: 7.65436  Sterimol/L: 15.3227 
 
 Surface and Volume Properties
  Accessible surface: 636.573  Positive charged surface: 325.144  Negative charged surface: 165.97  Volume: 376
  Hydrophobic surface: 589.021  Hydrophilic surface: 47.552
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.