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IBS-ZINC06758659

 MMsINC code: MMs01968887
Type: Neutral
Formula: C22H35N3O4
SMILES:   O1CCC(CC1)(CNC(=O)NC(C(C)C)C(=O)NC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H35N3O4/c1-15(2)19(20(26)24-16(3)4)25-21(27)23-14-22(10-12-29-13-11-22)17-6-8-18(28-5)9-7-17/h6-9,15-16,19H,10-14H2,1-5H3,(H,24,26)(H2,23,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.539 g/mol  logS: -3.48596  SlogP: 2.5918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131093  Sterimol/B1: 2.35545  Sterimol/B2: 5.82731  Sterimol/B3: 7.06448
  Sterimol/B4: 7.3503  Sterimol/L: 16.3284 
 
 Surface and Volume Properties
  Accessible surface: 708.567  Positive charged surface: 526.155  Negative charged surface: 182.412  Volume: 411.875
  Hydrophobic surface: 541.824  Hydrophilic surface: 166.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.