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PUBCHEM-ZINC03624319

 MMsINC code: MMs03025342
Type: Neutral
Formula: C23H22ClN3
SMILES:   Clc1cc2c(N(c3c(N=C2c2ccccc2)cccc3)CCN(C)C)cc1
InChI:   InChI=1/C23H22ClN3/c1-26(2)14-15-27-21-13-12-18(24)16-19(21)23(17-8-4-3-5-9-17)25-20-10-6-7-11-22(20)27/h3-13,16H,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.903 g/mol  logS: -6.11427  SlogP: 5.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.523911  Sterimol/B1: 2.35938  Sterimol/B2: 2.3947  Sterimol/B3: 9.12786
  Sterimol/B4: 9.94894  Sterimol/L: 12.6002 
 
 Surface and Volume Properties
  Accessible surface: 639.637  Positive charged surface: 384.345  Negative charged surface: 255.292  Volume: 372.25
  Hydrophobic surface: 629.133  Hydrophilic surface: 10.504
 
 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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Ions/Tautomers related molecules


MMs03025343
PUBCHEM-ZINC03624319