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PUBCHEM-ZINC05764857

 MMsINC code: MMs03378371
Type: Ionized
Formula: C17H26N+
SMILES:   [NH+](CC1C2CCC(CC2)C1c1ccccc1)(C)C
InChI:   InChI=1/C17H25N/c1-18(2)12-16-13-8-10-15(11-9-13)17(16)14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3/p+1/t13-,15+,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -4.06897  SlogP: 2.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317581  Sterimol/B1: 2.47072  Sterimol/B2: 2.76213  Sterimol/B3: 5.04205
  Sterimol/B4: 7.35467  Sterimol/L: 11.2287 
 
 Surface and Volume Properties
  Accessible surface: 476.185  Positive charged surface: 387.249  Negative charged surface: 88.9359  Volume: 278
  Hydrophobic surface: 437.183  Hydrophilic surface: 39.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03378370
PUBCHEM-ZINC05764857