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ENAMINE-ZINC06606424

 MMsINC code: MMs01685034
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1ccc(NC(=O)CN(C(=O)c2c3c(nc(CCC)c2CC)cccc3)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-5-9-21-19(6-2)24(20-10-7-8-11-22(20)27-21)25(30)28(3)16-23(29)26-17-12-14-18(31-4)15-13-17/h7-8,10-15H,5-6,9,16H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.76644  SlogP: 4.46894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520281  Sterimol/B1: 3.16003  Sterimol/B2: 4.02779  Sterimol/B3: 4.98901
  Sterimol/B4: 7.67091  Sterimol/L: 21.2023 
 
 Surface and Volume Properties
  Accessible surface: 722.607  Positive charged surface: 497.333  Negative charged surface: 222.685  Volume: 422.625
  Hydrophobic surface: 603.632  Hydrophilic surface: 118.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.