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ANALYTICONDISCOVERY-ZINC03841691

 MMsINC code: MMs00028423
Type: Neutral
Formula: C24H33N3O2
SMILES:   O(CCN(C)C)c1cc(c2c(CC(CC2)C(C(=O)Nc2ncccc2)C)c1C)C
InChI:   InChI=1/C24H33N3O2/c1-16-14-22(29-13-12-27(4)5)18(3)21-15-19(9-10-20(16)21)17(2)24(28)26-23-8-6-7-11-25-23/h6-8,11,14,17,19H,9-10,12-13,15H2,1-5H3,(H,25,26,28)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -4.53813  SlogP: 4.01848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442163  Sterimol/B1: 2.02698  Sterimol/B2: 2.64903  Sterimol/B3: 4.7053
  Sterimol/B4: 10.5626  Sterimol/L: 18.6147 
 
 Surface and Volume Properties
  Accessible surface: 723.091  Positive charged surface: 555.673  Negative charged surface: 167.418  Volume: 411.5
  Hydrophobic surface: 661.561  Hydrophilic surface: 61.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00028424
ANALYTICONDISCOVERY-ZINC03841691