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CHEMDIV-ZINC04189795

 MMsINC code: MMs00931662
Type: Neutral
Formula: C24H22N2O2
SMILES:   Oc1ccc(cc1)C1C2=C(Nc3c1c1c(nccc1)cc3)CC(CC2=O)(C)C
InChI:   InChI=1/C24H22N2O2/c1-24(2)12-19-23(20(28)13-24)21(14-5-7-15(27)8-6-14)22-16-4-3-11-25-17(16)9-10-18(22)26-19/h3-11,21,26-27H,12-13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -5.29146  SlogP: 5.141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210901  Sterimol/B1: 2.81576  Sterimol/B2: 4.26096  Sterimol/B3: 5.47492
  Sterimol/B4: 7.95156  Sterimol/L: 14.484 
 
 Surface and Volume Properties
  Accessible surface: 594.931  Positive charged surface: 380.9  Negative charged surface: 210.412  Volume: 358.125
  Hydrophobic surface: 445.884  Hydrophilic surface: 149.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.