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PUBCHEM-ZINC02160008

 MMsINC code: MMs02877780
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(N2CCC2=O)C(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-15(2)17-6-8-18(9-7-17)26-25(30)24(28-13-12-22(28)29)23-16(3)27(4)21-11-10-19(31-5)14-20(21)23/h6-11,14-15,24H,12-13H2,1-5H3,(H,26,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.50425  SlogP: 4.98552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640757  Sterimol/B1: 2.69287  Sterimol/B2: 4.99924  Sterimol/B3: 5.34259
  Sterimol/B4: 7.66723  Sterimol/L: 16.98 
 
 Surface and Volume Properties
  Accessible surface: 693.215  Positive charged surface: 436.423  Negative charged surface: 184.28  Volume: 418.875
  Hydrophobic surface: 580.479  Hydrophilic surface: 112.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.