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COMGENEX-ZINC06690546

 MMsINC code: MMs01185976
Type: Neutral
Formula: C19H24Cl2N4O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(CC1OCCC1)C(=O)NCC
InChI:   InChI=1/C19H24Cl2N4O2/c1-2-22-19(26)25(12-15-4-3-9-27-15)13-18-23-7-8-24(18)11-14-5-6-16(20)17(21)10-14/h5-8,10,15H,2-4,9,11-13H2,1H3,(H,22,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.333 g/mol  logS: -3.855  SlogP: 4.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118038  Sterimol/B1: 3.85146  Sterimol/B2: 4.63339  Sterimol/B3: 5.04946
  Sterimol/B4: 7.41038  Sterimol/L: 16.9653 
 
 Surface and Volume Properties
  Accessible surface: 660.331  Positive charged surface: 405.735  Negative charged surface: 254.596  Volume: 378.25
  Hydrophobic surface: 568.007  Hydrophilic surface: 92.324
 
 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.