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CHEMBLOCK-ZINC01429982

 MMsINC code: MMs00523193
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1NC(=O)N(C=C1NCCc1ccccc1)COCc1cc(cc(c1)C)C
InChI:   InChI=1/C22H25N3O3/c1-16-10-17(2)12-19(11-16)14-28-15-25-13-20(21(26)24-22(25)27)23-9-8-18-6-4-3-5-7-18/h3-7,10-13,23H,8-9,14-15H2,1-2H3,(H,24,26,27)

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Potential Energy
Epot(MMFF94)=67.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.5328  SlogP: 3.26941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653772  Sterimol/B1: 2.46708  Sterimol/B2: 5.26073  Sterimol/B3: 5.37235
  Sterimol/B4: 6.36874  Sterimol/L: 20.7449 
 
 Surface and Volume Properties
  Accessible surface: 695.045  Positive charged surface: 441.137  Negative charged surface: 253.908  Volume: 378.625
  Hydrophobic surface: 551.55  Hydrophilic surface: 143.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.