MMsINC Database Search


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MMsINC code: MMs00789408

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C)-c1ccccc1C#N

InChI:

InChI=1/C23H16N4O/c1-14-9-20-21(10-15(14)2)27-23(26-20)17(13-25)11-18-7-8-22(28-18)19-6-4-3-5-16(19)12-24/h3-11H,1-2H3,(H,26,27)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8384 kcal/mol

Physical Properties
Molecular Weight: 364.408 g/mol	logS: -7.71616	SlogP: 5.37561	Reactive groups: 0

Topological Properties
Globularity: 0.0182543	Sterimol/B1: 2.53701	Sterimol/B2: 2.94636	Sterimol/B3: 4.57123
Sterimol/B4: 6.78775	Sterimol/L: 19.5847

Surface and Volume Properties
Accessible surface: 642.432	Positive charged surface: 348.139	Negative charged surface: 294.293	Volume: 355.625
Hydrophobic surface: 509.067	Hydrophilic surface: 133.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.