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PUBCHEM-ZINC04895236

 MMsINC code: MMs03182341
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(CC(=O)NCC12CC3CC(C1)CC(C2)C3)C(=O)\C=C\c1nc2c(cc1)cccc2
InChI:   InChI=1/C25H28N2O3/c28-23(26-16-25-12-17-9-18(13-25)11-19(10-17)14-25)15-30-24(29)8-7-21-6-5-20-3-1-2-4-22(20)27-21/h1-8,17-19H,9-16H2,(H,26,28)/b8-7+/t17-,18+,19-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.90418  SlogP: 4.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204118  Sterimol/B1: 3.43865  Sterimol/B2: 3.62381  Sterimol/B3: 3.62484
  Sterimol/B4: 6.19122  Sterimol/L: 22.5955 
 
 Surface and Volume Properties
  Accessible surface: 710.539  Positive charged surface: 461.749  Negative charged surface: 243.255  Volume: 396.625
  Hydrophobic surface: 609.915  Hydrophilic surface: 100.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.