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NCID-ZINC01758865

 MMsINC code: MMs02366184
Type: Ionized
Formula: C25H28NO2+
SMILES:   O(C(C([NH+](C)C)C)c1ccccc1)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO2/c1-19(26(2)3)24(22-17-11-6-12-18-22)28-25(27)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-19,23-24H,1-3H3/p+1/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.504 g/mol  logS: -5.43915  SlogP: 3.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248585  Sterimol/B1: 2.85672  Sterimol/B2: 4.32134  Sterimol/B3: 6.15626
  Sterimol/B4: 8.10406  Sterimol/L: 15.0397 
 
 Surface and Volume Properties
  Accessible surface: 665.647  Positive charged surface: 426.916  Negative charged surface: 238.73  Volume: 403.25
  Hydrophobic surface: 592.295  Hydrophilic surface: 73.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02366183
NCID-ZINC01758865