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COMGENEX-ZINC06689382

 MMsINC code: MMs01184501
Type: Neutral
Formula: C18H24Cl2N4O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(CCOC)C(=O)NC(C)C
InChI:   InChI=1/C18H24Cl2N4O2/c1-13(2)22-18(25)24(8-9-26-3)12-17-21-6-7-23(17)11-14-4-5-15(19)16(20)10-14/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=40.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.322 g/mol  logS: -3.62983  SlogP: 4.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170242  Sterimol/B1: 3.90457  Sterimol/B2: 4.05563  Sterimol/B3: 5.35784
  Sterimol/B4: 8.71705  Sterimol/L: 15.7859 
 
 Surface and Volume Properties
  Accessible surface: 637.138  Positive charged surface: 408.493  Negative charged surface: 228.645  Volume: 372.75
  Hydrophobic surface: 539.69  Hydrophilic surface: 97.448
 
 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.