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COMGENEX-ZINC06687831

 MMsINC code: MMs01182342
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc(ccc1)Cn1ccnc1CNCC1OCCC1
InChI:   InChI=1/C16H20ClN3O/c17-14-4-1-3-13(9-14)12-20-7-6-19-16(20)11-18-10-15-5-2-8-21-15/h1,3-4,6-7,9,15,18H,2,5,8,10-12H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -2.65264  SlogP: 3.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565527  Sterimol/B1: 3.43356  Sterimol/B2: 3.64531  Sterimol/B3: 4.99177
  Sterimol/B4: 6.93226  Sterimol/L: 15.9736 
 
 Surface and Volume Properties
  Accessible surface: 568.669  Positive charged surface: 371.159  Negative charged surface: 197.51  Volume: 298.125
  Hydrophobic surface: 495.997  Hydrophilic surface: 72.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01182343
COMGENEX-ZINC06687831