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OTAVA-ZINC01985918

 MMsINC code: MMs02577833
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O)Cc1ccccc1
InChI:   InChI=1/C23H26N2O4/c1-3-17-9-11-20(12-10-17)24-22(27)16(2)29-23(28)19-13-21(26)25(15-19)14-18-7-5-4-6-8-18/h4-12,16,19H,3,13-15H2,1-2H3,(H,24,27)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.93321  SlogP: 3.43427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269212  Sterimol/B1: 2.5734  Sterimol/B2: 2.75513  Sterimol/B3: 4.6661
  Sterimol/B4: 7.95411  Sterimol/L: 21.9452 
 
 Surface and Volume Properties
  Accessible surface: 715.254  Positive charged surface: 448.953  Negative charged surface: 266.301  Volume: 389.875
  Hydrophobic surface: 568.772  Hydrophilic surface: 146.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.