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NCID-ZINC04962158

 MMsINC code: MMs02418827
Type: Neutral
Formula: C19H24N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N(CCCc2ccccc2)C1=O
InChI:   InChI=1/C19H24N2O5/c1-13-11-21(17-10-15(23)16(12-22)26-17)19(25)20(18(13)24)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,11,15-17,22-23H,5,8-10,12H2,1H3/t15-,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -2.21806  SlogP: 1.25537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104349  Sterimol/B1: 2.32346  Sterimol/B2: 2.60061  Sterimol/B3: 5.77389
  Sterimol/B4: 8.47069  Sterimol/L: 16.9945 
 
 Surface and Volume Properties
  Accessible surface: 641.763  Positive charged surface: 421.833  Negative charged surface: 219.929  Volume: 342.5
  Hydrophobic surface: 474.042  Hydrophilic surface: 167.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.