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IBS-ZINC05343411

 MMsINC code: MMs01940581
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C21H23N3O4/c1-13-4-6-18(25)15(10-13)16-12-17(24-23-16)21(26)22-9-8-14-5-7-19(27-2)20(11-14)28-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=97.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.55725  SlogP: 3.08039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429621  Sterimol/B1: 2.5056  Sterimol/B2: 4.41789  Sterimol/B3: 4.85749
  Sterimol/B4: 5.47349  Sterimol/L: 22.5723 
 
 Surface and Volume Properties
  Accessible surface: 690.234  Positive charged surface: 473.424  Negative charged surface: 216.809  Volume: 367.75
  Hydrophobic surface: 532.037  Hydrophilic surface: 158.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.