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IFLAB-ZINC02712837

 MMsINC code: MMs01999722
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N3O3/c25-19(13-17-14-20(26)24-21(27)23-17)22-12-11-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2,(H,22,25)(H2,23,24,26,27)

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Potential Energy
Epot(MMFF94)=45.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.43994  SlogP: 2.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860827  Sterimol/B1: 2.54325  Sterimol/B2: 3.77503  Sterimol/B3: 4.08846
  Sterimol/B4: 8.08513  Sterimol/L: 17.9704 
 
 Surface and Volume Properties
  Accessible surface: 652.3  Positive charged surface: 384.022  Negative charged surface: 268.278  Volume: 347.625
  Hydrophobic surface: 451.348  Hydrophilic surface: 200.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.