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NCID-ZINC04416750

 MMsINC code: MMs02386490
Type: Ionized
Formula: C25H46NO+
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C(CCCCCC)C)C(CCCCCC)C
InChI:   InChI=1/C25H45NO/c1-7-9-11-13-15-20(3)22-17-23(19-26(5)6)25(27)24(18-22)21(4)16-14-12-10-8-2/h17-18,20-21,27H,7-16,19H2,1-6H3/p+1/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.649 g/mol  logS: -8.71746  SlogP: 6.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102024  Sterimol/B1: 2.91287  Sterimol/B2: 3.59899  Sterimol/B3: 5.84529
  Sterimol/B4: 11.9729  Sterimol/L: 20.5551 
 
 Surface and Volume Properties
  Accessible surface: 818.721  Positive charged surface: 687.356  Negative charged surface: 131.365  Volume: 448.25
  Hydrophobic surface: 673.967  Hydrophilic surface: 144.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02386489
NCID-ZINC04416750