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PUBCHEM-ZINC04187684

 MMsINC code: MMs03097426
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCC(CC1)C)C
InChI:   InChI=1/C25H33N3O3/c1-19-12-15-28(16-13-19)23-10-9-21(18-22(23)25(30)26-14-17-31-2)27-24(29)11-8-20-6-4-3-5-7-20/h3-7,9-10,18-19H,8,11-17H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.78381  SlogP: 3.87037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430437  Sterimol/B1: 2.30878  Sterimol/B2: 3.4504  Sterimol/B3: 3.81949
  Sterimol/B4: 12.097  Sterimol/L: 21.1185 
 
 Surface and Volume Properties
  Accessible surface: 787.157  Positive charged surface: 589.759  Negative charged surface: 197.398  Volume: 432.625
  Hydrophobic surface: 680.998  Hydrophilic surface: 106.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.