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PUBCHEM-ZINC05318710

 MMsINC code: MMs03239099
Type: Neutral
Formula: C17H26N2
SMILES:   N(CCCN1C2C(CCCC2)Cc2c1cccc2)C
InChI:   InChI=1/C17H26N2/c1-18-11-6-12-19-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)19/h2,4,7,9,15,17-18H,3,5-6,8,10-13H2,1H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.81057  SlogP: 3.21737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130768  Sterimol/B1: 2.44455  Sterimol/B2: 3.42594  Sterimol/B3: 4.42686
  Sterimol/B4: 8.40044  Sterimol/L: 13.2038 
 
 Surface and Volume Properties
  Accessible surface: 507.628  Positive charged surface: 402.556  Negative charged surface: 105.072  Volume: 281.75
  Hydrophobic surface: 472.294  Hydrophilic surface: 35.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03239100
PUBCHEM-ZINC05318710