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ENAMINE-ZINC03550823

 MMsINC code: MMs01503432
Type: Neutral
Formula: C18H25N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C18H25N3O3/c1-11(2)13(4)19-15(22)10-21-16(23)18(5,20-17(21)24)14-8-6-12(3)7-9-14/h6-9,11,13H,10H2,1-5H3,(H,19,22)(H,20,24)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -3.83405  SlogP: 2.23422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555726  Sterimol/B1: 2.56684  Sterimol/B2: 3.85124  Sterimol/B3: 4.21351
  Sterimol/B4: 5.71528  Sterimol/L: 18.4923 
 
 Surface and Volume Properties
  Accessible surface: 607.935  Positive charged surface: 378.584  Negative charged surface: 229.351  Volume: 327.375
  Hydrophobic surface: 417.225  Hydrophilic surface: 190.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.