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CHEMDIV-ZINC06915979

 MMsINC code: MMs01061284
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-/m1/s1

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Potential Energy
Epot(MMFF94)=120.844 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: 0.0544549  Sterimol/B1: 2.51376  Sterimol/B2: 4.5981  Sterimol/B3: 5.52309
  Sterimol/B4: 7.04581  Sterimol/L: 19.0161 
 
 Surface and Volume Properties
  Accessible surface: 666.152  Positive charged surface: 419.936  Negative charged surface: 246.216  Volume: 366.875
  Hydrophobic surface: 564.525  Hydrophilic surface: 101.627
 
 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.