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CHEMDIV-ZINC05140909

 MMsINC code: MMs00991451
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)N(CCC)c1ccccc1C)CCCCC2
InChI:   InChI=1/C24H27N3O2/c1-3-14-26(21-10-7-6-9-17(21)2)23(28)18-12-13-19-20(16-18)25-22-11-5-4-8-15-27(22)24(19)29/h6-7,9-10,12-13,16H,3-5,8,11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.27498  SlogP: 5.11162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767312  Sterimol/B1: 2.14314  Sterimol/B2: 3.27925  Sterimol/B3: 4.55323
  Sterimol/B4: 8.26895  Sterimol/L: 17.6583 
 
 Surface and Volume Properties
  Accessible surface: 644.021  Positive charged surface: 437.986  Negative charged surface: 206.035  Volume: 386.75
  Hydrophobic surface: 546.233  Hydrophilic surface: 97.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.