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NCID-ZINC05551217

 MMsINC code: MMs02474218
Type: Ionized
Formula: C26H30NO+
SMILES:   OC1(C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H29NO/c1-19-24(21-13-7-4-8-14-21)27(3)25(22-15-9-5-10-16-22)20(2)26(19,28)23-17-11-6-12-18-23/h4-20,24-25,28H,1-3H3/p+1/t19-,20+,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.532 g/mol  logS: -5.52112  SlogP: 4.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277932  Sterimol/B1: 2.14507  Sterimol/B2: 5.32477  Sterimol/B3: 6.55251
  Sterimol/B4: 7.57808  Sterimol/L: 15.0659 
 
 Surface and Volume Properties
  Accessible surface: 629.496  Positive charged surface: 400.515  Negative charged surface: 228.981  Volume: 404.375
  Hydrophobic surface: 566.47  Hydrophilic surface: 63.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02474217
NCID-ZINC05551217