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ASINEX-ZINC04969339

 MMsINC code: MMs00418350
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(N1CCCc2c1cccc2)CNCCN(CC)CC
InChI:   InChI=1/C17H27N3O/c1-3-19(4-2)13-11-18-14-17(21)20-12-7-9-15-8-5-6-10-16(15)20/h5-6,8,10,18H,3-4,7,9,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.18587  SlogP: 1.89717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413503  Sterimol/B1: 2.27594  Sterimol/B2: 3.34395  Sterimol/B3: 5.03143
  Sterimol/B4: 6.38758  Sterimol/L: 17.1755 
 
 Surface and Volume Properties
  Accessible surface: 582.148  Positive charged surface: 435.001  Negative charged surface: 147.147  Volume: 310.5
  Hydrophobic surface: 495.181  Hydrophilic surface: 86.967
 
 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


MMs00418351
ASINEX-ZINC04969339