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PUBCHEM-ZINC03689825

 MMsINC code: MMs03043278
Type: Ionized
Formula: C26H29N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C26H28N2/c1-2-19-11-13-21(14-12-19)26-23(10-6-7-17-27)24-18-22(15-16-25(24)28-26)20-8-4-3-5-9-20/h3-5,8-9,11-16,18,28H,2,6-7,10,17,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.532 g/mol  logS: -7.59102  SlogP: 5.62884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624629  Sterimol/B1: 3.51494  Sterimol/B2: 3.5736  Sterimol/B3: 3.84421
  Sterimol/B4: 9.93896  Sterimol/L: 20.253 
 
 Surface and Volume Properties
  Accessible surface: 724.835  Positive charged surface: 495.331  Negative charged surface: 219.647  Volume: 402.25
  Hydrophobic surface: 598.757  Hydrophilic surface: 126.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03043277
PUBCHEM-ZINC03689825