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ASINEX-ZINC04385193

 MMsINC code: MMs00329901
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H23N3O3/c1-13-8-14(2)10-19(9-13)24-12-16(11-20(24)26)21(27)23-18-6-4-17(5-7-18)22-15(3)25/h4-10,16H,11-12H2,1-3H3,(H,22,25)(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.42194  SlogP: 3.25344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259629  Sterimol/B1: 2.47877  Sterimol/B2: 3.52043  Sterimol/B3: 4.65358
  Sterimol/B4: 6.4931  Sterimol/L: 20.5712 
 
 Surface and Volume Properties
  Accessible surface: 654.981  Positive charged surface: 406.557  Negative charged surface: 248.424  Volume: 356.75
  Hydrophobic surface: 533.673  Hydrophilic surface: 121.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.