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COMGENEX-ZINC04756301

 MMsINC code: MMs01158247
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCCC)c1ccccc1OC
InChI:   InChI=1/C21H24ClN3O2/c1-3-4-11-23-21(26)12-17(16-7-5-6-8-19(16)27-2)18-13-24-20-10-9-15(22)14-25(18)20/h5-10,13-14,17H,3-4,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.42603  SlogP: 4.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156913  Sterimol/B1: 4.49213  Sterimol/B2: 4.53882  Sterimol/B3: 5.35532
  Sterimol/B4: 8.11634  Sterimol/L: 17.3872 
 
 Surface and Volume Properties
  Accessible surface: 681.546  Positive charged surface: 443.79  Negative charged surface: 237.757  Volume: 373.125
  Hydrophobic surface: 603.877  Hydrophilic surface: 77.669
 
 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.