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AURORAFEINCHEMIE-ZINC03958312

 MMsINC code: MMs00459568
Type: Neutral
Formula: C17H18ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN)c2cc1
InChI:   InChI=1/C17H18ClN3O/c1-22-12-4-6-15-14(10-12)17(20-8-2-7-19)13-5-3-11(18)9-16(13)21-15/h3-6,9-10H,2,7-8,19H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.804 g/mol  logS: -4.29436  SlogP: 3.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519886  Sterimol/B1: 2.85722  Sterimol/B2: 3.15701  Sterimol/B3: 3.47972
  Sterimol/B4: 10.6831  Sterimol/L: 13.1344 
 
 Surface and Volume Properties
  Accessible surface: 562.36  Positive charged surface: 356.272  Negative charged surface: 196.564  Volume: 300
  Hydrophobic surface: 441.166  Hydrophilic surface: 121.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00459569
AURORAFEINCHEMIE-ZINC03958312