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COMGENEX-ZINC06723380

 MMsINC code: MMs01194070
Type: Neutral
Formula: C20H27ClN4O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)NC(C)C
InChI:   InChI=1/C20H27ClN4O2/c1-15(2)23-20(26)25(13-17-7-5-11-27-17)14-19-22-9-10-24(19)12-16-6-3-4-8-18(16)21/h3-4,6,8-10,15,17H,5,7,11-14H2,1-2H3,(H,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.915 g/mol  logS: -3.44792  SlogP: 4.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126431  Sterimol/B1: 3.77265  Sterimol/B2: 5.23776  Sterimol/B3: 5.46817
  Sterimol/B4: 7.22438  Sterimol/L: 16.8753 
 
 Surface and Volume Properties
  Accessible surface: 662.803  Positive charged surface: 450.698  Negative charged surface: 212.105  Volume: 376.875
  Hydrophobic surface: 569.681  Hydrophilic surface: 93.122
 
 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.