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PUBCHEM-ZINC03762915

 MMsINC code: MMs03074090
Type: Neutral
Formula: C22H28N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O2/c1-16-6-8-17(9-7-16)21(18-10-12-20(13-11-18)23(2)3)24-14-4-5-19(15-24)22(25)26/h6-13,19,21H,4-5,14-15H2,1-3H3,(H,25,26)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.73026  SlogP: 4.04252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136366  Sterimol/B1: 2.26441  Sterimol/B2: 3.08949  Sterimol/B3: 4.84062
  Sterimol/B4: 11.0617  Sterimol/L: 16.3624 
 
 Surface and Volume Properties
  Accessible surface: 637.574  Positive charged surface: 460.783  Negative charged surface: 176.791  Volume: 366.375
  Hydrophobic surface: 547.024  Hydrophilic surface: 90.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.