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NCID-ZINC01318076

 MMsINC code: MMs02218492
Type: Neutral
Formula: C25H26N2O3
SMILES:   OC(C(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C25H26N2O3/c1-19(28)23(26-24(29)22-15-9-4-10-16-22)25(30)27(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19,23,28H,17-18H2,1H3,(H,26,29)/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.25806  SlogP: 3.9276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817833  Sterimol/B1: 2.93703  Sterimol/B2: 3.2359  Sterimol/B3: 4.04106
  Sterimol/B4: 10.686  Sterimol/L: 17.5308 
 
 Surface and Volume Properties
  Accessible surface: 676.976  Positive charged surface: 370.308  Negative charged surface: 306.668  Volume: 403.75
  Hydrophobic surface: 574.832  Hydrophilic surface: 102.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.