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ASINEX-ZINC01742548

 MMsINC code: MMs00256042
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NCCCCCc1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C19H21N3O/c23-19(15-9-3-1-4-10-15)20-14-8-2-5-13-18-21-16-11-6-7-12-17(16)22-18/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.21721  SlogP: 3.70567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187832  Sterimol/B1: 2.98383  Sterimol/B2: 3.04131  Sterimol/B3: 3.58166
  Sterimol/B4: 5.56058  Sterimol/L: 21.1425 
 
 Surface and Volume Properties
  Accessible surface: 617.478  Positive charged surface: 395.143  Negative charged surface: 222.335  Volume: 313.5
  Hydrophobic surface: 531.263  Hydrophilic surface: 86.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.