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PUBCHEM-ZINC05162684

 MMsINC code: MMs03218192
Type: Neutral
Formula: C17H20N2
SMILES:   NCCCN1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.361 g/mol  logS: -3.24818  SlogP: 3.27204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378239  Sterimol/B1: 2.2189  Sterimol/B2: 3.79261  Sterimol/B3: 4.52444
  Sterimol/B4: 8.7222  Sterimol/L: 12.0489 
 
 Surface and Volume Properties
  Accessible surface: 495.168  Positive charged surface: 331.641  Negative charged surface: 163.527  Volume: 269.75
  Hydrophobic surface: 423.938  Hydrophilic surface: 71.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03218193
PUBCHEM-ZINC05162684