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ASINEX-ZINC00784760

 MMsINC code: MMs00163307
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)CC
InChI:   InChI=1/C21H23N3O3/c1-3-15-4-10-19(11-5-15)24-13-16(12-20(24)26)21(27)23-18-8-6-17(7-9-18)22-14(2)25/h4-11,16H,3,12-13H2,1-2H3,(H,22,25)(H,23,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.46324  SlogP: 3.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465411  Sterimol/B1: 2.23005  Sterimol/B2: 3.7102  Sterimol/B3: 3.89354
  Sterimol/B4: 9.39332  Sterimol/L: 18.3259 
 
 Surface and Volume Properties
  Accessible surface: 663.992  Positive charged surface: 412.345  Negative charged surface: 251.647  Volume: 354.25
  Hydrophobic surface: 523.292  Hydrophilic surface: 140.7
 
 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.