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COMGENEX-ZINC06690376

 MMsINC code: MMs01185731
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-/m0/s1

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Potential Energy
Epot(MMFF94)=90.2487 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: 0.234157  Sterimol/B1: 5.05793  Sterimol/B2: 5.4924  Sterimol/B3: 5.73901
  Sterimol/B4: 6.85304  Sterimol/L: 15.4268 
 
 Surface and Volume Properties
  Accessible surface: 657.195  Positive charged surface: 295.139  Negative charged surface: 213.629  Volume: 391.375
  Hydrophobic surface: 615.918  Hydrophilic surface: 41.277
 
 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.