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SPECS-ZINC04671434

 MMsINC code: MMs03943580
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1N(C(C(C(=O)n2nc(cc2C)C)C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-15-14-16(2)24(23-15)22(26)20-17(3)27-25(19-12-8-5-9-13-19)21(20)18-10-6-4-7-11-18/h4-14,17,20-21H,1-3H3/t17-,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=145.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.46882  SlogP: 4.43344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185475  Sterimol/B1: 4.04687  Sterimol/B2: 5.20301  Sterimol/B3: 5.5961
  Sterimol/B4: 6.94496  Sterimol/L: 15.329 
 
 Surface and Volume Properties
  Accessible surface: 629.853  Positive charged surface: 378.357  Negative charged surface: 251.497  Volume: 363.125
  Hydrophobic surface: 580.779  Hydrophilic surface: 49.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.