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PUBCHEM-ZINC06778011

 MMsINC code: MMs03858332
Type: Neutral
Formula: C25H30N2O2
SMILES:   o1c2c(nc1-c1ccccc1NC(=O)C1CCC(CC1)CCCC)cc(cc2)C
InChI:   InChI=1/C25H30N2O2/c1-3-4-7-18-11-13-19(14-12-18)24(28)26-21-9-6-5-8-20(21)25-27-22-16-17(2)10-15-23(22)29-25/h5-6,8-10,15-16,18-19H,3-4,7,11-14H2,1-2H3,(H,26,28)/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -9.29196  SlogP: 6.73832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983242  Sterimol/B1: 2.23619  Sterimol/B2: 4.05535  Sterimol/B3: 7.91923
  Sterimol/B4: 7.91985  Sterimol/L: 19.7274 
 
 Surface and Volume Properties
  Accessible surface: 699.771  Positive charged surface: 473.168  Negative charged surface: 226.603  Volume: 399.75
  Hydrophobic surface: 627.237  Hydrophilic surface: 72.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.