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CHEMBLOCK-ZINC01155831

 MMsINC code: MMs00517046
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(N1CC(CCC1)C)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H30N2O2/c1-17-8-7-15-26(16-17)23(28)20-9-5-6-10-21(20)25-22(27)18-11-13-19(14-12-18)24(2,3)4/h5-6,9-14,17H,7-8,15-16H2,1-4H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.37051  SlogP: 5.1085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561673  Sterimol/B1: 2.22082  Sterimol/B2: 3.16841  Sterimol/B3: 4.57985
  Sterimol/B4: 11.1453  Sterimol/L: 15.9663 
 
 Surface and Volume Properties
  Accessible surface: 673.263  Positive charged surface: 441.499  Negative charged surface: 231.764  Volume: 390.375
  Hydrophobic surface: 549.043  Hydrophilic surface: 124.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.