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COMGENEX-ZINC06696636

 MMsINC code: MMs01188424
Type: Neutral
Formula: C19H27ClN4O
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(=O)C(C)C)CCN(C)C
InChI:   InChI=1/C19H27ClN4O/c1-15(2)19(25)24(12-11-22(3)4)14-18-21-9-10-23(18)13-16-7-5-6-8-17(16)20/h5-10,15H,11-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=76.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.905 g/mol  logS: -2.56605  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159089  Sterimol/B1: 2.90379  Sterimol/B2: 3.97449  Sterimol/B3: 5.46591
  Sterimol/B4: 7.51213  Sterimol/L: 15.8426 
 
 Surface and Volume Properties
  Accessible surface: 605.839  Positive charged surface: 433.147  Negative charged surface: 172.693  Volume: 364.25
  Hydrophobic surface: 520.812  Hydrophilic surface: 85.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01188425
COMGENEX-ZINC06696636