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PUBCHEM-ZINC06488297

 MMsINC code: MMs03763039
Type: Ionized
Formula: C20H34N+
SMILES:   [NH+]1(CC(CCC1)C)CC(Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C20H33N/c1-16-7-6-12-21(14-16)15-17(2)13-18-8-10-19(11-9-18)20(3,4)5/h8-11,16-17H,6-7,12-15H2,1-5H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.499 g/mol  logS: -4.67245  SlogP: 3.47747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512895  Sterimol/B1: 3.4126  Sterimol/B2: 3.51919  Sterimol/B3: 3.58987
  Sterimol/B4: 5.30018  Sterimol/L: 18.7453 
 
 Surface and Volume Properties
  Accessible surface: 609.816  Positive charged surface: 463.729  Negative charged surface: 146.087  Volume: 343.625
  Hydrophobic surface: 515.327  Hydrophilic surface: 94.489
 
 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:


MMs03763038
PUBCHEM-ZINC06488297