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CHEMDIV-ZINC04760876

 MMsINC code: MMs00948343
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C24H27N3O2/c1-16-12-17(2)15-27(14-16)24(28)20-13-25-23(19-9-5-4-8-18(19)20)26-21-10-6-7-11-22(21)29-3/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,25,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.18441  SlogP: 5.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119077  Sterimol/B1: 3.90906  Sterimol/B2: 4.78624  Sterimol/B3: 5.58002
  Sterimol/B4: 6.01081  Sterimol/L: 16.6419 
 
 Surface and Volume Properties
  Accessible surface: 667.472  Positive charged surface: 460.152  Negative charged surface: 196.22  Volume: 389.75
  Hydrophobic surface: 582.484  Hydrophilic surface: 84.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.