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ENAMINE-ZINC03529569

 MMsINC code: MMs01492936
Type: Neutral
Formula: C21H25N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC1CCCCC1C)=O)CCC2
InChI:   InChI=1/C21H25N3O4/c1-13-5-2-3-6-16(13)23-19(25)12-28-21(27)14-8-9-15-17(11-14)22-18-7-4-10-24(18)20(15)26/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,23,25)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.5452  SlogP: 2.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023842  Sterimol/B1: 2.28474  Sterimol/B2: 2.35866  Sterimol/B3: 5.02885
  Sterimol/B4: 6.02359  Sterimol/L: 21.8168 
 
 Surface and Volume Properties
  Accessible surface: 668.611  Positive charged surface: 471.281  Negative charged surface: 197.33  Volume: 365.5
  Hydrophobic surface: 508.784  Hydrophilic surface: 159.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.