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NCID-ZINC01679626

MMsINC code: MMs02314208

Type: Ionized
Formula: C28H42NO2+
SMILES:   Oc1ccc(cc1C[NH+](Cc1cc(ccc1O)C(C)(C)C)C1CCCCC1)C(C)(C)C
InChI:   InChI=1/C28H41NO2/c1-27(2,3)22-12-14-25(30)20(16-22)18-29(24-10-8-7-9-11-24)19-21-17-23(28(4,5)6)13-15-26(21)31/h12-17,24,30-31H,7-11,18-19H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.649 g/mol  logS: -7.78624  SlogP: 6.1434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178562  Sterimol/B1: 2.71284  Sterimol/B2: 4.43677  Sterimol/B3: 5.03681
  Sterimol/B4: 10.7601  Sterimol/L: 16.4143 
 
 Surface and Volume Properties
  Accessible surface: 753.823  Positive charged surface: 563.577  Negative charged surface: 190.245  Volume: 468.5
  Hydrophobic surface: 612.205  Hydrophilic surface: 141.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs02314207
NCID-ZINC01679626