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ENAMINE-ZINC05959478

 MMsINC code: MMs01648805
Type: Neutral
Formula: C25H27N2O3+
SMILES:   O(CC[NH2+]C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O3/c1-18-11-13-23(14-12-18)30-16-15-26-24(20-7-4-3-5-8-20)25(29)27-22-10-6-9-21(17-22)19(2)28/h3-14,17,24,26H,15-16H2,1-2H3,(H,27,29)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -5.72833  SlogP: 3.61532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506867  Sterimol/B1: 3.99237  Sterimol/B2: 4.09546  Sterimol/B3: 4.84207
  Sterimol/B4: 10.5426  Sterimol/L: 18.3211 
 
 Surface and Volume Properties
  Accessible surface: 750.303  Positive charged surface: 458.922  Negative charged surface: 291.38  Volume: 413.5
  Hydrophobic surface: 664.242  Hydrophilic surface: 86.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01648806
ENAMINE-ZINC05959478