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ASINEX-ZINC03021399

 MMsINC code: MMs00283715
Type: Neutral
Formula: C25H24N2O2
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(\N=C\c2c3c(ccc2)cccc3)C1=O
InChI:   InChI=1/C25H24N2O2/c1-4-27(5-2)20-13-14-21-17(3)24(25(28)29-23(21)15-20)26-16-19-11-8-10-18-9-6-7-12-22(18)19/h6-16H,4-5H2,1-3H3/b26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -7.20843  SlogP: 5.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152278  Sterimol/B1: 2.1779  Sterimol/B2: 3.10282  Sterimol/B3: 4.13396
  Sterimol/B4: 6.7006  Sterimol/L: 18.6306 
 
 Surface and Volume Properties
  Accessible surface: 656.088  Positive charged surface: 393.085  Negative charged surface: 251.676  Volume: 387.75
  Hydrophobic surface: 528.571  Hydrophilic surface: 127.517
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.