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CHEMDIV-ZINC06915977

 MMsINC code: MMs01061283
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1c(nnc1-c1ccccc1)-c1ccccc1OC(CC)C(=O)N1CCCC1
InChI:   InChI=1/C22H23N3O3/c1-2-18(22(26)25-14-8-9-15-25)27-19-13-7-6-12-17(19)21-24-23-20(28-21)16-10-4-3-5-11-16/h3-7,10-13,18H,2,8-9,14-15H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=123.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -7.23589  SlogP: 4.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482584  Sterimol/B1: 2.53559  Sterimol/B2: 4.69987  Sterimol/B3: 5.41923
  Sterimol/B4: 7.0573  Sterimol/L: 19.0856 
 
 Surface and Volume Properties
  Accessible surface: 663.093  Positive charged surface: 417.895  Negative charged surface: 245.198  Volume: 367.625
  Hydrophobic surface: 562.42  Hydrophilic surface: 100.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.