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COMGENEX-ZINC06774612

 MMsINC code: MMs01206675
Type: Neutral
Formula: C22H27ClN4O2
SMILES:   Clc1cc2nc(nc(N(Cc3occc3)CCC(=O)NCC(C)C)c2cc1)CC
InChI:   InChI=1/C22H27ClN4O2/c1-4-20-25-19-12-16(23)7-8-18(19)22(26-20)27(14-17-6-5-11-29-17)10-9-21(28)24-13-15(2)3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.937 g/mol  logS: -5.60615  SlogP: 4.87387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15064  Sterimol/B1: 2.55442  Sterimol/B2: 2.82394  Sterimol/B3: 7.52979
  Sterimol/B4: 9.40889  Sterimol/L: 19.0802 
 
 Surface and Volume Properties
  Accessible surface: 716.123  Positive charged surface: 430.014  Negative charged surface: 282.398  Volume: 401.375
  Hydrophobic surface: 580.146  Hydrophilic surface: 135.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.