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NCID-ZINC01685193

MMsINC code: MMs02318399

Type: Neutral
Formula: C20H23N3O4
SMILES:   O=C1NC(=O)NC1(Cc1ccc(N(CCO)CCO)cc1)c1ccccc1
InChI:   InChI=1/C20H23N3O4/c24-12-10-23(11-13-25)17-8-6-15(7-9-17)14-20(16-4-2-1-3-5-16)18(26)21-19(27)22-20/h1-9,24-25H,10-14H2,(H2,21,22,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -3.26008  SlogP: 1.06647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960142  Sterimol/B1: 3.62894  Sterimol/B2: 3.69188  Sterimol/B3: 4.55289
  Sterimol/B4: 4.97888  Sterimol/L: 17.06 
 
 Surface and Volume Properties
  Accessible surface: 610.713  Positive charged surface: 403.122  Negative charged surface: 207.59  Volume: 350.625
  Hydrophobic surface: 393.873  Hydrophilic surface: 216.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.