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CHEMDIV-ZINC06800238

 MMsINC code: MMs01028746
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)NCCN1CCOCC1
InChI:   InChI=1/C23H23ClN4O2/c24-17-5-3-4-16(14-17)21-19-15-30-20-7-2-1-6-18(20)22(19)27-23(26-21)25-8-9-28-10-12-29-13-11-28/h1-7,14H,8-13,15H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -6.57274  SlogP: 4.3669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364934  Sterimol/B1: 2.53884  Sterimol/B2: 3.11649  Sterimol/B3: 4.26591
  Sterimol/B4: 11.787  Sterimol/L: 18.0548 
 
 Surface and Volume Properties
  Accessible surface: 697.261  Positive charged surface: 451.87  Negative charged surface: 237.535  Volume: 397.125
  Hydrophobic surface: 609.831  Hydrophilic surface: 87.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01028747
CHEMDIV-ZINC06800238