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COMGENEX-ZINC06690216

 MMsINC code: MMs01185495
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(=O)C1CC1)CC1OCCC1
InChI:   InChI=1/C20H24ClN3O2/c21-18-6-2-1-4-16(18)12-23-10-9-22-19(23)14-24(20(25)15-7-8-15)13-17-5-3-11-26-17/h1-2,4,6,9-10,15,17H,3,5,7-8,11-14H2/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -3.26114  SlogP: 4.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242976  Sterimol/B1: 2.38998  Sterimol/B2: 3.02716  Sterimol/B3: 7.91701
  Sterimol/B4: 8.06897  Sterimol/L: 14.814 
 
 Surface and Volume Properties
  Accessible surface: 613.546  Positive charged surface: 399.407  Negative charged surface: 214.139  Volume: 360
  Hydrophobic surface: 526.674  Hydrophilic surface: 86.872
 
 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.