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CHEMBLOCK-ZINC03622915

MMsINC code: MMs00538369

Type: Tautomer
Formula: C18H29N3+2
SMILES:   [NH+](CCC[NH2+]Cc1cc2c3CCCCc3[nH]c2cc1)(C)C
InChI:   InChI=1/C18H27N3/c1-21(2)11-5-10-19-13-14-8-9-18-16(12-14)15-6-3-4-7-17(15)20-18/h8-9,12,19-20H,3-7,10-11,13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -2.55497  SlogP: 0.91104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531966  Sterimol/B1: 2.16772  Sterimol/B2: 4.64268  Sterimol/B3: 5.28674
  Sterimol/B4: 5.59962  Sterimol/L: 18.3827 
 
 Surface and Volume Properties
  Accessible surface: 605.376  Positive charged surface: 519.448  Negative charged surface: 81.1286  Volume: 319.5
  Hydrophobic surface: 487.071  Hydrophilic surface: 118.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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MMs00538368
CHEMBLOCK-ZINC03622915