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PUBCHEM-ZINC06488560

 MMsINC code: MMs03763288
Type: Neutral
Formula: C17H32N2
SMILES:   N1C2C(CCC3C2NCC(C)C3C)C(C)C(C)C1C
InChI:   InChI=1/C17H32N2/c1-9-8-18-16-14(10(9)2)6-7-15-12(4)11(3)13(5)19-17(15)16/h9-19H,6-8H2,1-5H3/t9-,10-,11-,12+,13-,14-,15+,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.69541  SlogP: 2.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107569  Sterimol/B1: 2.91111  Sterimol/B2: 3.38643  Sterimol/B3: 3.88813
  Sterimol/B4: 5.40778  Sterimol/L: 13.5889 
 
 Surface and Volume Properties
  Accessible surface: 482.327  Positive charged surface: 381.549  Negative charged surface: 100.778  Volume: 292.625
  Hydrophobic surface: 371.487  Hydrophilic surface: 110.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03763289
PUBCHEM-ZINC06488560