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COMGENEX-ZINC06689291

MMsINC code: MMs01184397

Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(C(=O)c1cc(OC)ccc1)CC
InChI:   InChI=1/C21H21Cl2N3O2/c1-3-25(21(27)16-5-4-6-17(12-16)28-2)14-20-24-9-10-26(20)13-15-7-8-18(22)19(23)11-15/h4-12H,3,13-14H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -5.13704  SlogP: 5.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131208  Sterimol/B1: 2.17392  Sterimol/B2: 5.13307  Sterimol/B3: 5.53218
  Sterimol/B4: 8.67979  Sterimol/L: 17.9212 
 
 Surface and Volume Properties
  Accessible surface: 660.104  Positive charged surface: 374.772  Negative charged surface: 285.333  Volume: 381.875
  Hydrophobic surface: 579.199  Hydrophilic surface: 80.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.