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CHEMDIV-ZINC03625759

 MMsINC code: MMs00911833
Type: Neutral
Formula: C24H31N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C24H31N3O3/c1-18-9-11-19(12-10-18)22(23(28)25-20-6-3-2-4-7-20)26-13-15-27(16-14-26)24(29)21-8-5-17-30-21/h5,8-12,17,20,22H,2-4,6-7,13-16H2,1H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.10885  SlogP: 3.63152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641682  Sterimol/B1: 2.26  Sterimol/B2: 3.25887  Sterimol/B3: 4.05297
  Sterimol/B4: 12.7247  Sterimol/L: 17.0341 
 
 Surface and Volume Properties
  Accessible surface: 715.564  Positive charged surface: 489.164  Negative charged surface: 226.4  Volume: 410.5
  Hydrophobic surface: 656.13  Hydrophilic surface: 59.434
 
 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


MMs00911834
CHEMDIV-ZINC03625759