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OTAVA-ZINC03970581

 MMsINC code: MMs02582445
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCCCC3C)C2=O)cc1
InChI:   InChI=1/C24H28N2O2/c1-17-8-6-7-13-26(17)15-22-18(2)25-23-12-11-20(14-21(23)24(22)27)28-16-19-9-4-3-5-10-19/h3-5,9-12,14,17H,6-8,13,15-16H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.02094  SlogP: 5.2886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666962  Sterimol/B1: 2.2792  Sterimol/B2: 3.67511  Sterimol/B3: 4.82468
  Sterimol/B4: 7.31025  Sterimol/L: 19.1981 
 
 Surface and Volume Properties
  Accessible surface: 672.609  Positive charged surface: 442.225  Negative charged surface: 230.384  Volume: 382.5
  Hydrophobic surface: 593.384  Hydrophilic surface: 79.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs02582446
OTAVA-ZINC03970581