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NCID-ZINC05574736

 MMsINC code: MMs02477151
Type: Neutral
Formula: C22H28N2O3
SMILES:   O1CC2C3C(CN(CCC4(C2N(c2c4cccc2)C(=O)C)C(=O)C3)C)C1C
InChI:   InChI=1/C22H28N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,13,15-17,21H,8-12H2,1-3H3/t13-,15-,16+,17-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -2.87962  SlogP: 2.2351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153676  Sterimol/B1: 3.09758  Sterimol/B2: 3.35186  Sterimol/B3: 4.4192
  Sterimol/B4: 7.38016  Sterimol/L: 14.0058 
 
 Surface and Volume Properties
  Accessible surface: 549.888  Positive charged surface: 395.687  Negative charged surface: 154.201  Volume: 352.75
  Hydrophobic surface: 473.094  Hydrophilic surface: 76.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02477152
NCID-ZINC05574736