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ENAMINE-ZINC06945632

 MMsINC code: MMs01715916
Type: Neutral
Formula: C23H23N3O5
SMILES:   O=C1N(C)C(=O)N(Cc2ccccc2)C(N)=C1C(=O)COC(=O)c1cc(ccc1C)C
InChI:   InChI=1/C23H23N3O5/c1-14-9-10-15(2)17(11-14)22(29)31-13-18(27)19-20(24)26(23(30)25(3)21(19)28)12-16-7-5-4-6-8-16/h4-11H,12-13,24H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.47994  SlogP: 2.56024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544236  Sterimol/B1: 2.19656  Sterimol/B2: 2.74634  Sterimol/B3: 5.39354
  Sterimol/B4: 9.10891  Sterimol/L: 18.8222 
 
 Surface and Volume Properties
  Accessible surface: 689.15  Positive charged surface: 445.534  Negative charged surface: 243.617  Volume: 393.375
  Hydrophobic surface: 545.255  Hydrophilic surface: 143.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.