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PUBCHEM-ZINC03024737

 MMsINC code: MMs02981788
Type: Neutral
Formula: C24H20N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C24H20N2O2/c27-24(28)20-12-18-15-5-1-2-7-19(15)25-23(18)22(26-20)17-11-10-14-9-8-13-4-3-6-16(17)21(13)14/h1-7,10-11,20,22,25-26H,8-9,12H2,(H,27,28)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -6.23949  SlogP: 4.20341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154831  Sterimol/B1: 3.6231  Sterimol/B2: 3.83934  Sterimol/B3: 4.90197
  Sterimol/B4: 7.45731  Sterimol/L: 15.7273 
 
 Surface and Volume Properties
  Accessible surface: 603.146  Positive charged surface: 352.821  Negative charged surface: 237.739  Volume: 350.75
  Hydrophobic surface: 475.24  Hydrophilic surface: 127.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.