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PUBCHEM-ZINC06389512

 MMsINC code: MMs03701904
Type: Neutral
Formula: C24H29N3O4
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H29N3O4/c1-17(19-6-4-3-5-7-19)23(30)25-22(16-28)24(31)27-14-12-26(13-15-27)21-10-8-20(9-11-21)18(2)29/h3-11,17,22,28H,12-16H2,1-2H3,(H,25,30)/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.84115  SlogP: 1.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720004  Sterimol/B1: 2.26036  Sterimol/B2: 4.83497  Sterimol/B3: 5.37614
  Sterimol/B4: 6.98694  Sterimol/L: 19.8546 
 
 Surface and Volume Properties
  Accessible surface: 730.38  Positive charged surface: 473.58  Negative charged surface: 256.801  Volume: 414.5
  Hydrophobic surface: 560.794  Hydrophilic surface: 169.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.