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PUBCHEM-ZINC06859292

MMsINC code: MMs03878795

Type: Ionized
Formula: C21H29N2+
SMILES:   [NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)CCCCCC
InChI:   InChI=1/C21H28N2/c1-3-5-6-9-14-22-16-17-12-13-21-19(15-17)18-10-7-8-11-20(18)23(21)4-2/h7-8,10-13,15,22H,3-6,9,14,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.477 g/mol  logS: -5.53343  SlogP: 4.9909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042052  Sterimol/B1: 2.27296  Sterimol/B2: 5.04062  Sterimol/B3: 5.28197
  Sterimol/B4: 5.42988  Sterimol/L: 19.7972 
 
 Surface and Volume Properties
  Accessible surface: 650.884  Positive charged surface: 462.122  Negative charged surface: 177.493  Volume: 350.625
  Hydrophobic surface: 577.069  Hydrophilic surface: 73.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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MMs03878794
PUBCHEM-ZINC06859292