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PUBCHEM-ZINC02908725

 MMsINC code: MMs02957771
Type: Neutral
Formula: C17H28N2
SMILES:   NCCC1(CC(N(CC1C)C)C)Cc1ccccc1
InChI:   InChI=1/C17H28N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9-13,18H2,1-3H3/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.55663  SlogP: 2.92437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202558  Sterimol/B1: 2.27721  Sterimol/B2: 4.46078  Sterimol/B3: 5.63101
  Sterimol/B4: 6.426  Sterimol/L: 12.7565 
 
 Surface and Volume Properties
  Accessible surface: 489.853  Positive charged surface: 356.439  Negative charged surface: 133.414  Volume: 291.75
  Hydrophobic surface: 391.113  Hydrophilic surface: 98.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02957772
PUBCHEM-ZINC02908725