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ANALYTICONDISCOVERY-ZINC03841674

 MMsINC code: MMs00028403
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(Cc1cccnc1)c1cc(c2c(C(O)C(CC2)C(C(=O)N(CC=C)C)C)c1C)C
InChI:   InChI=1/C25H32N2O3/c1-6-12-27(5)25(29)17(3)21-10-9-20-16(2)13-22(18(4)23(20)24(21)28)30-15-19-8-7-11-26-14-19/h6-8,11,13-14,17,21,24,28H,1,9-10,12,15H2,2-5H3/t17-,21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -3.77235  SlogP: 4.51561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054391  Sterimol/B1: 1.98708  Sterimol/B2: 3.25809  Sterimol/B3: 4.43443
  Sterimol/B4: 9.45878  Sterimol/L: 19.7083 
 
 Surface and Volume Properties
  Accessible surface: 720.949  Positive charged surface: 512.559  Negative charged surface: 208.39  Volume: 420
  Hydrophobic surface: 586.896  Hydrophilic surface: 134.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.