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NANOSIN-ZINC00430822

 MMsINC code: MMs02192671
Type: Tautomer
Formula: C20H17NO2
SMILES:   O1C(=O)/C(/N=C1\C=C\c1ccc(cc1)C)=C/c1ccc(cc1)C
InChI:   InChI=1/C20H17NO2/c1-14-3-7-16(8-4-14)11-12-19-21-18(20(22)23-19)13-17-9-5-15(2)6-10-17/h3-13H,1-2H3/b12-11+,18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -6.51067  SlogP: 4.31304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00953531  Sterimol/B1: 2.70305  Sterimol/B2: 2.7261  Sterimol/B3: 3.94922
  Sterimol/B4: 4.15929  Sterimol/L: 20.3262 
 
 Surface and Volume Properties
  Accessible surface: 584.125  Positive charged surface: 322.757  Negative charged surface: 261.368  Volume: 305.625
  Hydrophobic surface: 511.616  Hydrophilic surface: 72.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02192670
NANOSIN-ZINC00430822