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CHEMDIV-ZINC06858111

 MMsINC code: MMs01047642
Type: Neutral
Formula: C24H28N2O2
SMILES:   O1CCCC1CNC(=O)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H28N2O2/c1-18-8-10-19(11-9-18)16-26-17-20(22-6-2-3-7-23(22)26)12-13-24(27)25-15-21-5-4-14-28-21/h2-3,6-11,17,21H,4-5,12-16H2,1H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.59515  SlogP: 4.49219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044363  Sterimol/B1: 2.38907  Sterimol/B2: 2.95496  Sterimol/B3: 5.35331
  Sterimol/B4: 8.31602  Sterimol/L: 21.6568 
 
 Surface and Volume Properties
  Accessible surface: 710.624  Positive charged surface: 482.689  Negative charged surface: 223.117  Volume: 392.875
  Hydrophobic surface: 634.963  Hydrophilic surface: 75.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.