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IBS-ZINC05343595

 MMsINC code: MMs01940705
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1[nH]nc(c1)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C22H25N3O4/c1-13-9-14(2)21(26)16(10-13)17-12-18(25-24-17)22(27)23-8-7-15-5-6-19(28-3)20(11-15)29-4/h5-6,9-12,26H,7-8H2,1-4H3,(H,23,27)(H,24,25)

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Potential Energy
Epot(MMFF94)=100.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.71772  SlogP: 3.38881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473517  Sterimol/B1: 2.13179  Sterimol/B2: 4.55899  Sterimol/B3: 4.87738
  Sterimol/B4: 7.03554  Sterimol/L: 22.5091 
 
 Surface and Volume Properties
  Accessible surface: 714.423  Positive charged surface: 502.615  Negative charged surface: 211.809  Volume: 383.5
  Hydrophobic surface: 563.197  Hydrophilic surface: 151.226
 
 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.