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PUBCHEM-ZINC05770967

 MMsINC code: MMs03381678
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccc(cc1)CNc1nc(nc2c1cccc2)CCN1CCOCC1
InChI:   InChI=1/C21H23ClN4O/c22-17-7-5-16(6-8-17)15-23-21-18-3-1-2-4-19(18)24-20(25-21)9-10-26-11-13-27-14-12-26/h1-8H,9-15H2,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -4.80055  SlogP: 4.03637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666436  Sterimol/B1: 3.31732  Sterimol/B2: 3.58183  Sterimol/B3: 3.89917
  Sterimol/B4: 10.2549  Sterimol/L: 18.2341 
 
 Surface and Volume Properties
  Accessible surface: 678.888  Positive charged surface: 438.16  Negative charged surface: 235.192  Volume: 366.875
  Hydrophobic surface: 621.399  Hydrophilic surface: 57.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03381679
PUBCHEM-ZINC05770967