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ENAMINE-ZINC03532292

 MMsINC code: MMs01494359
Type: Neutral
Formula: C24H25N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)N(C)c1ccccc1)C)=O)CCCCC2
InChI:   InChI=1/C24H25N3O4/c1-16(22(28)26(2)18-9-5-3-6-10-18)31-24(30)17-12-13-19-20(15-17)25-21-11-7-4-8-14-27(21)23(19)29/h3,5-6,9-10,12-13,15-16H,4,7-8,11,14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.32091  SlogP: 3.9547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036341  Sterimol/B1: 2.25338  Sterimol/B2: 2.26419  Sterimol/B3: 5.64222
  Sterimol/B4: 6.86518  Sterimol/L: 21.3242 
 
 Surface and Volume Properties
  Accessible surface: 697.636  Positive charged surface: 444.696  Negative charged surface: 252.94  Volume: 399.25
  Hydrophobic surface: 579.237  Hydrophilic surface: 118.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.