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PUBCHEM-ZINC06255755

 MMsINC code: MMs03641186
Type: Neutral
Formula: C21H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(Cc1ncccc1)c1ccc(cc1C)C
InChI:   InChI=1/C21H26N2O2/c1-15-9-10-18(16(2)13-15)20(14-17-7-3-5-11-22-17)23-12-6-4-8-19(23)21(24)25/h3,5,7,9-11,13,19-20H,4,6,8,12,14H2,1-2H3,(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)=123.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.67831  SlogP: 4.01681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189556  Sterimol/B1: 4.02635  Sterimol/B2: 4.95846  Sterimol/B3: 5.05464
  Sterimol/B4: 5.15064  Sterimol/L: 14.7946 
 
 Surface and Volume Properties
  Accessible surface: 566.067  Positive charged surface: 374.411  Negative charged surface: 191.656  Volume: 341.625
  Hydrophobic surface: 498.891  Hydrophilic surface: 67.176
 
 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.