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CHEMDIV-ZINC06842166

 MMsINC code: MMs01046362
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCN(c2c1cccc2)C(=O)N1CCC(CC1)C(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C24H29N3O3/c1-18(19-7-3-2-4-8-19)17-25-23(28)20-11-13-26(14-12-20)24(29)27-15-16-30-22-10-6-5-9-21(22)27/h2-10,18,20H,11-17H2,1H3,(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -3.928  SlogP: 3.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649475  Sterimol/B1: 2.59562  Sterimol/B2: 3.98573  Sterimol/B3: 4.46354
  Sterimol/B4: 6.66618  Sterimol/L: 21.6423 
 
 Surface and Volume Properties
  Accessible surface: 699.075  Positive charged surface: 475.088  Negative charged surface: 223.988  Volume: 401
  Hydrophobic surface: 610.542  Hydrophilic surface: 88.533
 
 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: no related molecules available.