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COMGENEX-ZINC06690377

 MMsINC code: MMs01185732
Type: Neutral
Formula: C21H25Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(C(=O)C1CCC1)CC1OCCC1
InChI:   InChI=1/C21H25Cl2N3O2/c22-18-7-6-15(11-19(18)23)12-25-9-8-24-20(25)14-26(13-17-5-2-10-28-17)21(27)16-3-1-4-16/h6-9,11,16-17H,1-5,10,12-14H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.356 g/mol  logS: -4.51065  SlogP: 5.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241522  Sterimol/B1: 5.06907  Sterimol/B2: 5.17011  Sterimol/B3: 5.64702
  Sterimol/B4: 7.59232  Sterimol/L: 14.365 
 
 Surface and Volume Properties
  Accessible surface: 655.221  Positive charged surface: 293.993  Negative charged surface: 212.428  Volume: 391.5
  Hydrophobic surface: 619.466  Hydrophilic surface: 35.755
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.