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IFLAB-ZINC03911666

 MMsINC code: MMs02006724
Type: Neutral
Formula: C24H22N2O2
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CCNC(=O)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C24H22N2O2/c1-15-12-19-14-18(23(27)26-22(19)13-16(15)2)10-11-25-24(28)21-9-5-7-17-6-3-4-8-20(17)21/h3-9,12-14H,10-11H2,1-2H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.87289  SlogP: 4.61224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496536  Sterimol/B1: 2.18999  Sterimol/B2: 3.89175  Sterimol/B3: 5.78327
  Sterimol/B4: 5.99706  Sterimol/L: 20.4085 
 
 Surface and Volume Properties
  Accessible surface: 657.69  Positive charged surface: 377.457  Negative charged surface: 268.135  Volume: 365.875
  Hydrophobic surface: 562.081  Hydrophilic surface: 95.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.