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OTAVA-ZINC01923283

 MMsINC code: MMs02567726
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(C(=O)Nc1c(cccc1C)CC)C)C(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C21H24N2O4/c1-4-16-12-8-9-14(2)19(16)23-20(25)15(3)27-18(24)13-22-21(26)17-10-6-5-7-11-17/h5-12,15H,4,13H2,1-3H3,(H,22,26)(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -5.09898  SlogP: 2.85759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478879  Sterimol/B1: 2.559  Sterimol/B2: 3.28006  Sterimol/B3: 4.9287
  Sterimol/B4: 7.66442  Sterimol/L: 20.2502 
 
 Surface and Volume Properties
  Accessible surface: 662.706  Positive charged surface: 390.167  Negative charged surface: 272.539  Volume: 364.25
  Hydrophobic surface: 515.903  Hydrophilic surface: 146.803
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.