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ENAMINE-ZINC06551513

 MMsINC code: MMs01671694
Type: Tautomer
Formula: C25H33N3O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C25H33N3O3/c1-4-31-22-13-9-8-12-21(22)24(29)26-23(19(2)3)25(30)28-16-14-27(15-17-28)18-20-10-6-5-7-11-20/h5-13,19,23H,4,14-18H2,1-3H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.52056  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118473  Sterimol/B1: 2.26277  Sterimol/B2: 4.43459  Sterimol/B3: 5.19249
  Sterimol/B4: 9.14675  Sterimol/L: 18.9631 
 
 Surface and Volume Properties
  Accessible surface: 742.297  Positive charged surface: 506.15  Negative charged surface: 236.146  Volume: 431.75
  Hydrophobic surface: 635.031  Hydrophilic surface: 107.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01671693
ENAMINE-ZINC06551513