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VITASM-ZINC04663541

 MMsINC code: MMs03954429
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C/1N(CCOC)C(C)=C(C(OCC)=O)\C\1=C\c1cc(n(c1C)-c1cc(ccc1)C)C
InChI:   InChI=1/C25H30N2O4/c1-7-31-25(29)23-19(5)26(11-12-30-6)24(28)22(23)15-20-14-17(3)27(18(20)4)21-10-8-9-16(2)13-21/h8-10,13-15H,7,11-12H2,1-6H3/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.8174  SlogP: 4.11166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807839  Sterimol/B1: 2.47767  Sterimol/B2: 3.17834  Sterimol/B3: 4.881
  Sterimol/B4: 12.3484  Sterimol/L: 16.8926 
 
 Surface and Volume Properties
  Accessible surface: 743.82  Positive charged surface: 518.747  Negative charged surface: 225.073  Volume: 430.75
  Hydrophobic surface: 666.026  Hydrophilic surface: 77.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.