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ENAMINE-ZINC03593977

MMsINC code: MMs01519539

Type: Neutral
Formula: C17H20N4O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2C#N)C(=O)NC1(CC(C)C)C
InChI:   InChI=1/C17H20N4O3/c1-11(2)8-17(3)15(23)21(16(24)20-17)10-14(22)19-13-7-5-4-6-12(13)9-18/h4-7,11H,8,10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -4.26848  SlogP: 1.85338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714345  Sterimol/B1: 2.2841  Sterimol/B2: 3.62494  Sterimol/B3: 5.56905
  Sterimol/B4: 5.61127  Sterimol/L: 15.9328 
 
 Surface and Volume Properties
  Accessible surface: 579.775  Positive charged surface: 337.297  Negative charged surface: 242.478  Volume: 312.75
  Hydrophobic surface: 339.152  Hydrophilic surface: 240.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.