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IBS-ZINC06665506

 MMsINC code: MMs01964436
Type: Neutral
Formula: C19H19N3O4
SMILES:   O1c2cc(OCC(=O)NCCc3nc[nH]c3)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C19H19N3O4/c23-18(21-7-6-12-9-20-11-22-12)10-25-13-4-5-15-14-2-1-3-16(14)19(24)26-17(15)8-13/h4-5,8-9,11H,1-3,6-7,10H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=83.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.34099  SlogP: 2.00387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112583  Sterimol/B1: 2.95493  Sterimol/B2: 3.02606  Sterimol/B3: 3.12562
  Sterimol/B4: 5.32185  Sterimol/L: 21.2648 
 
 Surface and Volume Properties
  Accessible surface: 631.871  Positive charged surface: 436.195  Negative charged surface: 195.677  Volume: 325.375
  Hydrophobic surface: 445.863  Hydrophilic surface: 186.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01964437
IBS-ZINC06665506