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COMGENEX-ZINC06723546

 MMsINC code: MMs01194262
Type: Neutral
Formula: C18H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C18H21Cl2N3O2/c1-13(24)23(11-16-3-2-8-25-16)12-18-21-6-7-22(18)10-14-4-5-15(19)9-17(14)20/h4-7,9,16H,2-3,8,10-12H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.291 g/mol  logS: -3.69393  SlogP: 4.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829588  Sterimol/B1: 2.38157  Sterimol/B2: 3.47165  Sterimol/B3: 4.36688
  Sterimol/B4: 7.08427  Sterimol/L: 18.7049 
 
 Surface and Volume Properties
  Accessible surface: 615.963  Positive charged surface: 374.187  Negative charged surface: 241.776  Volume: 349
  Hydrophobic surface: 558.274  Hydrophilic surface: 57.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.