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COMGENEX-ZINC06834805

 MMsINC code: MMs01213789
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1ccc(cc1)C(CC(=O)N1CCN(CC1)C(=O)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O3/c1-17(28)26-11-13-27(14-12-26)24(29)15-21(18-7-9-19(30-2)10-8-18)22-16-25-23-6-4-3-5-20(22)23/h3-10,16,21,25H,11-15H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.57393  SlogP: 3.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111626  Sterimol/B1: 3.91367  Sterimol/B2: 4.52152  Sterimol/B3: 4.81718
  Sterimol/B4: 10.1562  Sterimol/L: 16.8272 
 
 Surface and Volume Properties
  Accessible surface: 689.878  Positive charged surface: 477.415  Negative charged surface: 209.597  Volume: 398.875
  Hydrophobic surface: 590.126  Hydrophilic surface: 99.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.