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ANALYTICONDISCOVERY-ZINC08300751

 MMsINC code: MMs00041968
Type: Tautomer
Formula: C20H32N2+2
SMILES:   [NH+]12CC(C(CC1C[NH2+]Cc1ccc(cc1)C(C)C)CC2)C=C
InChI:   InChI=1/C20H30N2/c1-4-17-14-22-10-9-19(17)11-20(22)13-21-12-16-5-7-18(8-6-16)15(2)3/h4-8,15,17,19-21H,1,9-14H2,2-3H3/p+2/t17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.82256  SlogP: 1.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908267  Sterimol/B1: 2.31952  Sterimol/B2: 3.34461  Sterimol/B3: 5.8151
  Sterimol/B4: 6.17737  Sterimol/L: 17.8022 
 
 Surface and Volume Properties
  Accessible surface: 627.103  Positive charged surface: 477.297  Negative charged surface: 149.806  Volume: 342.625
  Hydrophobic surface: 499.444  Hydrophilic surface: 127.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00041967
ANALYTICONDISCOVERY-ZINC08300751