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ASINEX-ZINC04969279

 MMsINC code: MMs00418270
Type: Neutral
Formula: C15H23N3O
SMILES:   O=C(N1CCCc2c1cccc2)CNCCN(C)C
InChI:   InChI=1/C15H23N3O/c1-17(2)11-9-16-12-15(19)18-10-5-7-13-6-3-4-8-14(13)18/h3-4,6,8,16H,5,7,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -1.53145  SlogP: 1.11697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287075  Sterimol/B1: 2.44472  Sterimol/B2: 3.85255  Sterimol/B3: 4.39855
  Sterimol/B4: 5.59668  Sterimol/L: 16.8658 
 
 Surface and Volume Properties
  Accessible surface: 528.052  Positive charged surface: 423.055  Negative charged surface: 104.997  Volume: 276.25
  Hydrophobic surface: 481.18  Hydrophilic surface: 46.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00418271
ASINEX-ZINC04969279