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NCID-ZINC05496537

MMsINC code: MMs02467909

Type: Neutral
Formula: C19H25N3O4
SMILES:   O1C2C(NCC2)C(=O)N2C(CCC2)C(=O)NCCc2cc1ccc2OC
InChI:   InChI=1/C19H25N3O4/c1-25-15-5-4-13-11-12(15)6-8-21-18(23)14-3-2-10-22(14)19(24)17-16(26-13)7-9-20-17/h4-5,11,14,16-17,20H,2-3,6-10H2,1H3,(H,21,23)/t14-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -2.57859  SlogP: 0.46777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634237  Sterimol/B1: 3.31988  Sterimol/B2: 3.35396  Sterimol/B3: 4.70697
  Sterimol/B4: 6.91166  Sterimol/L: 15.4268 
 
 Surface and Volume Properties
  Accessible surface: 567.752  Positive charged surface: 442.995  Negative charged surface: 124.757  Volume: 337.375
  Hydrophobic surface: 485.531  Hydrophilic surface: 82.221
 
 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.