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AURORAFEINCHEMIE-ZINC03999473

 MMsINC code: MMs00460112
Type: Neutral
Formula: C21H28N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2ncccc2)C1=O
InChI:   InChI=1/C21H28N2O2/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)13-22-12-15-7-3-4-9-23-15/h3-4,7,9,16-19,22H,1,5-6,8,10-13H2,2H3/t16-,17-,18+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.81776  SlogP: 3.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620203  Sterimol/B1: 2.07989  Sterimol/B2: 3.60244  Sterimol/B3: 5.01484
  Sterimol/B4: 5.67155  Sterimol/L: 18.4866 
 
 Surface and Volume Properties
  Accessible surface: 600.909  Positive charged surface: 424.098  Negative charged surface: 176.811  Volume: 344.125
  Hydrophobic surface: 484.754  Hydrophilic surface: 116.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00460113
AURORAFEINCHEMIE-ZINC03999473