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PHARMEK-ZINC01872162

 MMsINC code: MMs02623571
Type: Neutral
Formula: C16H24N2
SMILES:   n1(c2c(cccc2)c(CC)c1CCC)CCCN
InChI:   InChI=1/C16H24N2/c1-3-8-15-13(4-2)14-9-5-6-10-16(14)18(15)12-7-11-17/h5-6,9-10H,3-4,7-8,11-12,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -3.16799  SlogP: 3.77134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116604  Sterimol/B1: 2.04401  Sterimol/B2: 2.53029  Sterimol/B3: 3.87119
  Sterimol/B4: 10.6697  Sterimol/L: 13.4103 
 
 Surface and Volume Properties
  Accessible surface: 506.56  Positive charged surface: 360.485  Negative charged surface: 141.79  Volume: 277.875
  Hydrophobic surface: 393.082  Hydrophilic surface: 113.478
 
 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


MMs02623572
PHARMEK-ZINC01872162