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PUBCHEM-ZINC03765474

 MMsINC code: MMs03074584
Type: Neutral
Formula: C25H27N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2
InChI:   InChI=1/C25H27N3O4/c1-15-12-16(2)27-24-22(15)18-8-6-7-9-19(18)28(24)11-10-26-25(29)17-13-20(30-3)23(32-5)21(14-17)31-4/h6-9,12-14H,10-11H2,1-5H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.508 g/mol  logS: -6.74587  SlogP: 4.52854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108812  Sterimol/B1: 4.96223  Sterimol/B2: 5.7576  Sterimol/B3: 6.57428
  Sterimol/B4: 6.94471  Sterimol/L: 19.9011 
 
 Surface and Volume Properties
  Accessible surface: 762.671  Positive charged surface: 546.871  Negative charged surface: 203.877  Volume: 423.25
  Hydrophobic surface: 697.633  Hydrophilic surface: 65.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.