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NCID-ZINC01683592

 MMsINC code: MMs02317235
Type: Ionized
Formula: C26H36NO+
SMILES:   OC(C[NH+](CCCCC)CCCCC)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C26H35NO/c1-3-5-11-17-27(18-12-6-4-2)20-26(28)25-19-21-13-7-8-14-22(21)23-15-9-10-16-24(23)25/h7-10,13-16,19,26,28H,3-6,11-12,17-18,20H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.58 g/mol  logS: -7.904  SlogP: 5.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470463  Sterimol/B1: 2.29747  Sterimol/B2: 2.45789  Sterimol/B3: 4.68682
  Sterimol/B4: 11.8208  Sterimol/L: 17.4322 
 
 Surface and Volume Properties
  Accessible surface: 743.931  Positive charged surface: 510.297  Negative charged surface: 213.475  Volume: 426.375
  Hydrophobic surface: 658.287  Hydrophilic surface: 85.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02317234
NCID-ZINC01683592