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PUBCHEM-ZINC02020674

 MMsINC code: MMs02855973
Type: Ionized
Formula: C11H24N+
SMILES:   [NH+](C(CCC=C(C)C)C)(CC)C
InChI:   InChI=1/C11H23N/c1-6-12(5)11(4)9-7-8-10(2)3/h8,11H,6-7,9H2,1-5H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -1.98608  SlogP: 1.6559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143405  Sterimol/B1: 2.27827  Sterimol/B2: 3.14565  Sterimol/B3: 3.92334
  Sterimol/B4: 6.17033  Sterimol/L: 13.1474 
 
 Surface and Volume Properties
  Accessible surface: 442.283  Positive charged surface: 342.737  Negative charged surface: 99.5456  Volume: 221
  Hydrophobic surface: 368.505  Hydrophilic surface: 73.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02855972
PUBCHEM-ZINC02020674