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ENAMINE-ZINC03221886

 MMsINC code: MMs01313932
Type: Neutral
Formula: C21H17N4O3+
SMILES:   O=C1N(C(C(=O)C(C#N)c2[nH+]c3c(n2C)cccc3)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H16N4O3/c1-12(25-20(27)13-7-3-4-8-14(13)21(25)28)18(26)15(11-22)19-23-16-9-5-6-10-17(16)24(19)2/h3-10,12,15H,1-2H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.392 g/mol  logS: -4.79573  SlogP: 2.21258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168228  Sterimol/B1: 2.89928  Sterimol/B2: 3.48502  Sterimol/B3: 5.30393
  Sterimol/B4: 8.58726  Sterimol/L: 15.2054 
 
 Surface and Volume Properties
  Accessible surface: 617.837  Positive charged surface: 351.102  Negative charged surface: 266.735  Volume: 346.875
  Hydrophobic surface: 420.985  Hydrophilic surface: 196.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01313933
ENAMINE-ZINC03221886