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NCID-ZINC05545008

 MMsINC code: MMs02473509
Type: Neutral
Formula: C21H20N2O2
SMILES:   O=C1N(C(=O)C=C(C)C1/C(=N/Cc1ccccc1)/C)c1ccccc1
InChI:   InChI=1/C21H20N2O2/c1-15-13-19(24)23(18-11-7-4-8-12-18)21(25)20(15)16(2)22-14-17-9-5-3-6-10-17/h3-13,20H,14H2,1-2H3/b22-16+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -4.81121  SlogP: 4.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851889  Sterimol/B1: 2.45346  Sterimol/B2: 2.98389  Sterimol/B3: 4.47731
  Sterimol/B4: 6.56948  Sterimol/L: 17.8293 
 
 Surface and Volume Properties
  Accessible surface: 592.287  Positive charged surface: 336.072  Negative charged surface: 256.215  Volume: 334.75
  Hydrophobic surface: 524.841  Hydrophilic surface: 67.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02473510
NCID-ZINC05545008