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COMGENEX-ZINC06670491

 MMsINC code: MMs01177493
Type: Neutral
Formula: C15H20ClN3O2
SMILES:   Clc1cccc(N2CN(CC2=O)C(=O)CNC(C)C)c1C
InChI:   InChI=1/C15H20ClN3O2/c1-10(2)17-7-14(20)18-8-15(21)19(9-18)13-6-4-5-12(16)11(13)3/h4-6,10,17H,7-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.797 g/mol  logS: -2.71802  SlogP: 1.77912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517215  Sterimol/B1: 2.28802  Sterimol/B2: 3.16828  Sterimol/B3: 4.69667
  Sterimol/B4: 6.20583  Sterimol/L: 17.4214 
 
 Surface and Volume Properties
  Accessible surface: 557.387  Positive charged surface: 326.674  Negative charged surface: 230.713  Volume: 293.875
  Hydrophobic surface: 418.091  Hydrophilic surface: 139.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01177494
COMGENEX-ZINC06670491