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PUBCHEM-ZINC06761354

 MMsINC code: MMs03854665
Type: Neutral
Formula: C25H32N2O4
SMILES:   O1C(CC(OC1c1ccc(cc1)CNC(=O)C)CN(CC=C)C)c1ccc(cc1)CO
InChI:   InChI=1/C25H32N2O4/c1-4-13-27(3)16-23-14-24(21-9-7-20(17-28)8-10-21)31-25(30-23)22-11-5-19(6-12-22)15-26-18(2)29/h4-12,23-25,28H,1,13-17H2,2-3H3,(H,26,29)/t23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.96159  SlogP: 4.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823724  Sterimol/B1: 3.51537  Sterimol/B2: 4.06072  Sterimol/B3: 4.90093
  Sterimol/B4: 10.1814  Sterimol/L: 19.8882 
 
 Surface and Volume Properties
  Accessible surface: 787.503  Positive charged surface: 536.499  Negative charged surface: 251.003  Volume: 430.375
  Hydrophobic surface: 606.745  Hydrophilic surface: 180.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03854666
PUBCHEM-ZINC06761354