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IBS-ZINC04670585

 MMsINC code: MMs01888227
Type: Neutral
Formula: C25H32N2O2
SMILES:   Oc1cc(O)ccc1\C=N\N=C(\C)/c1cc2c(cc1CC)C(CCC2(C)C)(C)C
InChI:   InChI=1/C25H32N2O2/c1-7-17-12-21-22(25(5,6)11-10-24(21,3)4)14-20(17)16(2)27-26-15-18-8-9-19(28)13-23(18)29/h8-9,12-15,28-29H,7,10-11H2,1-6H3/b26-15+,27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -8.00142  SlogP: 5.85227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404478  Sterimol/B1: 2.23044  Sterimol/B2: 2.62594  Sterimol/B3: 4.76084
  Sterimol/B4: 7.75346  Sterimol/L: 19.2401 
 
 Surface and Volume Properties
  Accessible surface: 674.304  Positive charged surface: 455.079  Negative charged surface: 219.225  Volume: 408.125
  Hydrophobic surface: 487.357  Hydrophilic surface: 186.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.