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PUBCHEM-ZINC03619891

 MMsINC code: MMs03023921
Type: Neutral
Formula: C18H28N2
SMILES:   N1(CCN(CC1)C)C1(CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C18H28N2/c1-16-8-10-18(11-9-16,17-6-4-3-5-7-17)20-14-12-19(2)13-15-20/h3-7,16H,8-15H2,1-2H3/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -3.28942  SlogP: 3.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203876  Sterimol/B1: 3.20524  Sterimol/B2: 3.60423  Sterimol/B3: 3.6578
  Sterimol/B4: 8.59495  Sterimol/L: 12.6442 
 
 Surface and Volume Properties
  Accessible surface: 497.828  Positive charged surface: 382.15  Negative charged surface: 115.678  Volume: 296.625
  Hydrophobic surface: 477.239  Hydrophilic surface: 20.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03023922
PUBCHEM-ZINC03619891