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ENAMINE-ZINC03293551

MMsINC code: MMs01354652

Type: Tautomer
Formula: C25H33N3O3
SMILES:   O(CC)c1ccc(NC(=O)c2ccccc2NC(=O)CNC2CCCC(C)C2C)cc1
InChI:   InChI=1/C25H33N3O3/c1-4-31-20-14-12-19(13-15-20)27-25(30)21-9-5-6-10-23(21)28-24(29)16-26-22-11-7-8-17(2)18(22)3/h5-6,9-10,12-15,17-18,22,26H,4,7-8,11,16H2,1-3H3,(H,27,30)(H,28,29)/t17-,18+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.88962  SlogP: 4.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478454  Sterimol/B1: 2.43857  Sterimol/B2: 3.91607  Sterimol/B3: 4.40646
  Sterimol/B4: 12.0889  Sterimol/L: 20.0837 
 
 Surface and Volume Properties
  Accessible surface: 763.763  Positive charged surface: 521.148  Negative charged surface: 242.615  Volume: 427.875
  Hydrophobic surface: 633.625  Hydrophilic surface: 130.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs01354651
ENAMINE-ZINC03293551