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PUBCHEM-ZINC01290030

 MMsINC code: MMs02795157
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1c(cccc1C)CC)C)=O)c1ccc(cc1)CC
InChI:   InChI=1/C25H30N2O4/c1-5-18-10-12-21(13-11-18)27-15-20(14-22(27)28)25(30)31-17(4)24(29)26-23-16(3)8-7-9-19(23)6-2/h7-13,17,20H,5-6,14-15H2,1-4H3,(H,26,29)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.82533  SlogP: 4.04306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368199  Sterimol/B1: 2.42762  Sterimol/B2: 4.33891  Sterimol/B3: 5.64912
  Sterimol/B4: 5.70525  Sterimol/L: 22.8377 
 
 Surface and Volume Properties
  Accessible surface: 738.676  Positive charged surface: 463.068  Negative charged surface: 275.608  Volume: 421.125
  Hydrophobic surface: 589.579  Hydrophilic surface: 149.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.