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CHEMDIV-ZINC06795533

 MMsINC code: MMs01025132
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCCc1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C28H30N2O2/c1-20-10-13-23(14-11-20)19-30-26-17-21(2)12-15-24(26)25(27(30)28(31)32)18-29-16-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-15,17,29H,6,9,16,18-19H2,1-2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.17849  SlogP: 6.25981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499981  Sterimol/B1: 2.45759  Sterimol/B2: 2.91193  Sterimol/B3: 5.20346
  Sterimol/B4: 9.36739  Sterimol/L: 21.531 
 
 Surface and Volume Properties
  Accessible surface: 769.27  Positive charged surface: 475.712  Negative charged surface: 288.425  Volume: 440
  Hydrophobic surface: 670.865  Hydrophilic surface: 98.405
 
 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.