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ENAMINE-ZINC01775519

 MMsINC code: MMs01244144
Type: Tautomer
Formula: C23H23Cl2N3
SMILES:   Clc1cc(ccc1Cl)C(NN1CCN(CC1)Cc1c2c(ccc1)cccc2)=C
InChI:   InChI=1/C23H23Cl2N3/c1-17(19-9-10-22(24)23(25)15-19)26-28-13-11-27(12-14-28)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15,26H,1,11-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.364 g/mol  logS: -6.43955  SlogP: 5.7061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794089  Sterimol/B1: 2.42527  Sterimol/B2: 3.92567  Sterimol/B3: 4.45074
  Sterimol/B4: 7.74606  Sterimol/L: 19.0903 
 
 Surface and Volume Properties
  Accessible surface: 678.077  Positive charged surface: 359.831  Negative charged surface: 309.769  Volume: 391.125
  Hydrophobic surface: 636.954  Hydrophilic surface: 41.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01244143
ENAMINE-ZINC01775519