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NCID-ZINC01591245

 MMsINC code: MMs02245978
Type: Neutral
Formula: C22H26N2O3
SMILES:   O1CC2(C\3CC4N(C/C/3=C\C)CCC23C14N(c1c3cccc1)C)C(OC)=O
InChI:   InChI=1/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4+/t16-,18-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -2.97258  SlogP: 2.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265417  Sterimol/B1: 3.09336  Sterimol/B2: 4.57855  Sterimol/B3: 5.75119
  Sterimol/B4: 6.11037  Sterimol/L: 13.3739 
 
 Surface and Volume Properties
  Accessible surface: 530.761  Positive charged surface: 402.029  Negative charged surface: 128.732  Volume: 346.625
  Hydrophobic surface: 485.701  Hydrophilic surface: 45.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02245979
NCID-ZINC01591245