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COMGENEX-ZINC06723443

 MMsINC code: MMs01194144
Type: Neutral
Formula: C21H26ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CCC1)CC1OCCC1
InChI:   InChI=1/C21H26ClN3O2/c22-18-7-1-4-16(12-18)13-24-10-9-23-20(24)15-25(14-19-8-3-11-27-19)21(26)17-5-2-6-17/h1,4,7,9-10,12,17,19H,2-3,5-6,8,11,13-15H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=82.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.911 g/mol  logS: -3.77636  SlogP: 4.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781503  Sterimol/B1: 2.36717  Sterimol/B2: 4.86215  Sterimol/B3: 4.91163
  Sterimol/B4: 6.51223  Sterimol/L: 17.7428 
 
 Surface and Volume Properties
  Accessible surface: 637.498  Positive charged surface: 334.865  Negative charged surface: 170.484  Volume: 375.375
  Hydrophobic surface: 591.949  Hydrophilic surface: 45.549
 
 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.