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IFLAB-ZINC04939916

 MMsINC code: MMs02067483
Type: Neutral
Formula: C19H18N4O3
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCOCC2)cc1
InChI:   InChI=1/C19H18N4O3/c24-19(17-5-2-10-26-17)20-15-4-1-3-14(13-15)16-6-7-18(22-21-16)23-8-11-25-12-9-23/h1-7,10,13H,8-9,11-12H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.76645  SlogP: 2.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222052  Sterimol/B1: 2.5527  Sterimol/B2: 3.09247  Sterimol/B3: 3.17904
  Sterimol/B4: 9.47553  Sterimol/L: 18.2509 
 
 Surface and Volume Properties
  Accessible surface: 612.281  Positive charged surface: 375.517  Negative charged surface: 231.357  Volume: 325.25
  Hydrophobic surface: 495.266  Hydrophilic surface: 117.015
 
 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.