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ENAMINE-ZINC03416605

 MMsINC code: MMs01429286
Type: Neutral
Formula: C23H23N3O5
SMILES:   o1nc(C)c(C(OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)=O)c1C
InChI:   InChI=1/C23H23N3O5/c1-14(17-9-5-4-6-10-17)24-22(28)18-11-7-8-12-19(18)25-20(27)13-30-23(29)21-15(2)26-31-16(21)3/h4-12,14H,13H2,1-3H3,(H,24,28)(H,25,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=109.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.27741  SlogP: 3.67344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620903  Sterimol/B1: 2.34349  Sterimol/B2: 2.45136  Sterimol/B3: 6.35198
  Sterimol/B4: 9.2315  Sterimol/L: 20.428 
 
 Surface and Volume Properties
  Accessible surface: 736.691  Positive charged surface: 402.091  Negative charged surface: 334.6  Volume: 395.875
  Hydrophobic surface: 601.847  Hydrophilic surface: 134.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.