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VITASM-ZINC04783657

 MMsINC code: MMs03965382
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C(NCCc1c2cc(ccc2[nH]c1)C)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C21H23N3O2/c1-3-20(25)24-17-7-5-15(6-8-17)21(26)22-11-10-16-13-23-19-9-4-14(2)12-18(16)19/h4-9,12-13,23H,3,10-11H2,1-2H3,(H,22,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.53542  SlogP: 3.79729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502481  Sterimol/B1: 2.39246  Sterimol/B2: 4.46459  Sterimol/B3: 5.58615
  Sterimol/B4: 6.38582  Sterimol/L: 20.893 
 
 Surface and Volume Properties
  Accessible surface: 663.655  Positive charged surface: 421.047  Negative charged surface: 237.926  Volume: 352.625
  Hydrophobic surface: 509.303  Hydrophilic surface: 154.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.