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PUBCHEM-ZINC05383517

 MMsINC code: MMs03253585
Type: Neutral
Formula: C18H21N3O5
SMILES:   O1N(C)C(CC1CN1C=C(C(=O)C)C(=O)NC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H21N3O5/c1-11(22)15-10-21(18(24)19-17(15)23)9-14-8-16(20(2)26-14)12-4-6-13(25-3)7-5-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,19,23,24)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=54.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.73976  SlogP: 1.4922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642706  Sterimol/B1: 3.70834  Sterimol/B2: 4.09351  Sterimol/B3: 4.36976
  Sterimol/B4: 4.7038  Sterimol/L: 19.3898 
 
 Surface and Volume Properties
  Accessible surface: 608.157  Positive charged surface: 430.908  Negative charged surface: 177.249  Volume: 330.375
  Hydrophobic surface: 459.117  Hydrophilic surface: 149.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.