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ENAMINE-ZINC02236061

 MMsINC code: MMs01248800
Type: Tautomer
Formula: C20H23Cl2N3
SMILES:   Clc1c(cccc1Cl)\C=N\N1CCN(CC1)Cc1ccc(cc1C)C
InChI:   InChI=1/C20H23Cl2N3/c1-15-6-7-18(16(2)12-15)14-24-8-10-25(11-9-24)23-13-17-4-3-5-19(21)20(17)22/h3-7,12-13H,8-11,14H2,1-2H3/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.331 g/mol  logS: -5.48968  SlogP: 5.02834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049215  Sterimol/B1: 2.51867  Sterimol/B2: 2.65773  Sterimol/B3: 4.44906
  Sterimol/B4: 6.86248  Sterimol/L: 19.1483 
 
 Surface and Volume Properties
  Accessible surface: 637.135  Positive charged surface: 385.482  Negative charged surface: 251.653  Volume: 360.125
  Hydrophobic surface: 612.915  Hydrophilic surface: 24.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01248799
ENAMINE-ZINC02236061