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VITASM-ZINC04740105

 MMsINC code: MMs03963362
Type: Neutral
Formula: C26H22N2O3
SMILES:   O=C1N(C(C(OC)=O)C)C(c2c1cccc2)c1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C26H22N2O3/c1-16(26(30)31-2)28-24(18-12-6-7-13-19(18)25(28)29)22-20-14-8-9-15-21(20)27-23(22)17-10-4-3-5-11-17/h3-16,24,27H,1-2H3/t16-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.73578  SlogP: 5.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.651452  Sterimol/B1: 3.63319  Sterimol/B2: 6.02171  Sterimol/B3: 6.31237
  Sterimol/B4: 8.12871  Sterimol/L: 12.9752 
 
 Surface and Volume Properties
  Accessible surface: 657.046  Positive charged surface: 388.458  Negative charged surface: 267.745  Volume: 397.5
  Hydrophobic surface: 569.933  Hydrophilic surface: 87.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.