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PUBCHEM-ZINC03762460

 MMsINC code: MMs03073984
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccc(cc1)CC)c1ncccc1
InChI:   InChI=1/C20H24N2O2/c1-2-15-8-10-16(11-9-15)19(18-7-3-4-12-21-18)22-13-5-6-17(14-22)20(23)24/h3-4,7-12,17,19H,2,5-6,13-14H2,1H3,(H,23,24)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.21285  SlogP: 3.62547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113582  Sterimol/B1: 3.1863  Sterimol/B2: 4.74729  Sterimol/B3: 4.97377
  Sterimol/B4: 7.10473  Sterimol/L: 16.6663 
 
 Surface and Volume Properties
  Accessible surface: 590.753  Positive charged surface: 405.102  Negative charged surface: 185.652  Volume: 331.625
  Hydrophobic surface: 475.562  Hydrophilic surface: 115.191
 
 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.