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APOLLO-ZINC01681336

MMsINC code: MMs00049765

Type: Ionized
Formula: C10H17N2+
SMILES:   [NH+](C(CN)c1ccccc1)(C)C
InChI:   InChI=1/C10H16N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,8,11H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.9233  SlogP: -0.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251958  Sterimol/B1: 1.969  Sterimol/B2: 3.11555  Sterimol/B3: 3.89414
  Sterimol/B4: 5.77267  Sterimol/L: 11.0552 
 
 Surface and Volume Properties
  Accessible surface: 385.333  Positive charged surface: 304.832  Negative charged surface: 80.5006  Volume: 190.625
  Hydrophobic surface: 287.616  Hydrophilic surface: 97.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00049763
APOLLO-ZINC01681336