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ENAMINE-ZINC06315877

 MMsINC code: MMs01661434
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C1NC(=Nc2c1cccc2)C1(C2N(CCC2)c2c(C1)cccc2)C#N
InChI:   InChI=1/C21H18N4O/c22-13-21(20-23-16-8-3-2-7-15(16)19(26)24-20)12-14-6-1-4-9-17(14)25-11-5-10-18(21)25/h1-4,6-9,18H,5,10-12H2,(H,23,24,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -4.65786  SlogP: 3.19505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410406  Sterimol/B1: 2.99009  Sterimol/B2: 3.30914  Sterimol/B3: 6.9867
  Sterimol/B4: 8.371  Sterimol/L: 12.9547 
 
 Surface and Volume Properties
  Accessible surface: 542.241  Positive charged surface: 305.895  Negative charged surface: 236.346  Volume: 325.625
  Hydrophobic surface: 419.892  Hydrophilic surface: 122.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.