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COMGENEX-ZINC06723548

 MMsINC code: MMs01194264
Type: Neutral
Formula: C20H26Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(CC1OCCC1)C(=O)NCCC
InChI:   InChI=1/C20H26Cl2N4O2/c1-2-7-24-20(27)26(13-17-4-3-10-28-17)14-19-23-8-9-25(19)12-15-5-6-16(21)11-18(15)22/h5-6,8-9,11,17H,2-4,7,10,12-14H2,1H3,(H,24,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=42.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.36 g/mol  logS: -4.05677  SlogP: 4.8716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135746  Sterimol/B1: 3.50018  Sterimol/B2: 3.73755  Sterimol/B3: 5.51843
  Sterimol/B4: 8.98285  Sterimol/L: 18.4095 
 
 Surface and Volume Properties
  Accessible surface: 705.28  Positive charged surface: 444.986  Negative charged surface: 260.294  Volume: 396.625
  Hydrophobic surface: 620.822  Hydrophilic surface: 84.458
 
 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.