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CHEMDIV-ZINC05182570

 MMsINC code: MMs00994156
Type: Neutral
Formula: C25H30N2O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(CN1CC(CCC1)C)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-15-7-8-20(17(3)12-15)26-25(29)23-18(4)30-22-10-9-21(28)19(24(22)23)14-27-11-5-6-16(2)13-27/h7-10,12,16,28H,5-6,11,13-14H2,1-4H3,(H,26,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -6.2134  SlogP: 5.81426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265021  Sterimol/B1: 4.52194  Sterimol/B2: 5.0006  Sterimol/B3: 6.49464
  Sterimol/B4: 7.5298  Sterimol/L: 15.5354 
 
 Surface and Volume Properties
  Accessible surface: 673.6  Positive charged surface: 446.04  Negative charged surface: 225.539  Volume: 411.5
  Hydrophobic surface: 587.989  Hydrophilic surface: 85.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00994157
CHEMDIV-ZINC05182570