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ENAMINE-ZINC03281958

 MMsINC code: MMs01348453
Type: Tautomer
Formula: C25H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(C(=O)Nc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C25H28N2O3/c1-18(26-16-15-19-13-14-23(29-2)24(17-19)30-3)25(28)27-22-12-8-7-11-21(22)20-9-5-4-6-10-20/h4-14,17-18,26H,15-16H2,1-3H3,(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.03763  SlogP: 4.53007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792414  Sterimol/B1: 3.09808  Sterimol/B2: 4.5538  Sterimol/B3: 5.91737
  Sterimol/B4: 7.20291  Sterimol/L: 19.5641 
 
 Surface and Volume Properties
  Accessible surface: 743.26  Positive charged surface: 497.278  Negative charged surface: 241.782  Volume: 413.125
  Hydrophobic surface: 670.814  Hydrophilic surface: 72.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01348452
ENAMINE-ZINC03281958