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CHEMDIV-ZINC06803453

 MMsINC code: MMs01030607
Type: Neutral
Formula: C23H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC1)Cc1ccccc1C
InChI:   InChI=1/C23H26N2O2/c1-16-8-2-3-9-17(16)15-25-21-13-7-6-12-19(21)20(22(25)23(26)27)14-24-18-10-4-5-11-18/h2-3,6-9,12-13,18,24H,4-5,10-11,14-15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.62935  SlogP: 5.26122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129704  Sterimol/B1: 3.8796  Sterimol/B2: 4.81631  Sterimol/B3: 5.4936
  Sterimol/B4: 6.39627  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 619.732  Positive charged surface: 397.933  Negative charged surface: 216.655  Volume: 368.625
  Hydrophobic surface: 525.473  Hydrophilic surface: 94.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.