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ENAMINE-ZINC02616603

 MMsINC code: MMs01252793
Type: Tautomer
Formula: C18H21ClN4O3
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)NC(=O)NCc2occc2)ccc1
InChI:   InChI=1/C18H21ClN4O3/c19-14-3-1-4-15(11-14)23-8-6-22(7-9-23)13-17(24)21-18(25)20-12-16-5-2-10-26-16/h1-5,10-11H,6-9,12-13H2,(H2,20,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.844 g/mol  logS: -4.01388  SlogP: 2.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275317  Sterimol/B1: 2.43286  Sterimol/B2: 3.0844  Sterimol/B3: 4.23159
  Sterimol/B4: 6.13761  Sterimol/L: 21.6416 
 
 Surface and Volume Properties
  Accessible surface: 653.977  Positive charged surface: 388.12  Negative charged surface: 265.857  Volume: 344.25
  Hydrophobic surface: 524.558  Hydrophilic surface: 129.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01252792
ENAMINE-ZINC02616603