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AURORAFEINCHEMIE-ZINC05267372

 MMsINC code: MMs00473319
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)Nc1ccc(cc1C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H29N3O2/c1-16-7-8-21(17(2)13-16)26-23(28)18-9-11-27(12-10-18)24(29)22-14-19-5-3-4-6-20(19)15-25-22/h3-8,13,18,22,25H,9-12,14-15H2,1-2H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.31551  SlogP: 3.46141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677499  Sterimol/B1: 3.07272  Sterimol/B2: 4.40621  Sterimol/B3: 5.52518
  Sterimol/B4: 7.19921  Sterimol/L: 19.5207 
 
 Surface and Volume Properties
  Accessible surface: 693.059  Positive charged surface: 463.16  Negative charged surface: 229.898  Volume: 394.375
  Hydrophobic surface: 608.76  Hydrophilic surface: 84.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.