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PUBCHEM-ZINC06225384

 MMsINC code: MMs03620401
Type: Neutral
Formula: C21H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(Cc1ncccc1)c1ccc(cc1)CC
InChI:   InChI=1/C21H26N2O2/c1-2-16-9-11-17(12-10-16)20(15-18-7-3-5-13-22-18)23-14-6-4-8-19(23)21(24)25/h3,5,7,9-13,19-20H,2,4,6,8,14-15H2,1H3,(H,24,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.71961  SlogP: 3.96234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157813  Sterimol/B1: 3.54414  Sterimol/B2: 4.91597  Sterimol/B3: 5.16597
  Sterimol/B4: 6.07366  Sterimol/L: 16.3897 
 
 Surface and Volume Properties
  Accessible surface: 578.945  Positive charged surface: 397.153  Negative charged surface: 181.792  Volume: 339.875
  Hydrophobic surface: 492.466  Hydrophilic surface: 86.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.