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PUBCHEM-ZINC02073836

 MMsINC code: MMs02869670
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC)c1ccc(cc1C)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C25H25N3O2/c1-4-30-21-10-8-19(15-17(21)3)23(28-22-14-16(2)11-13-26-22)20-9-7-18-6-5-12-27-24(18)25(20)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.00883  SlogP: 5.64794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176083  Sterimol/B1: 3.76909  Sterimol/B2: 5.69414  Sterimol/B3: 6.01098
  Sterimol/B4: 7.96595  Sterimol/L: 17.027 
 
 Surface and Volume Properties
  Accessible surface: 706.099  Positive charged surface: 475.402  Negative charged surface: 225.792  Volume: 401.25
  Hydrophobic surface: 602.82  Hydrophilic surface: 103.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.