MMsINC Database Search


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MMsINC code: MMs03500352

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

Oc1ccc(-n2c(C)c(cc2C)\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)cc1

InChI:

InChI=1/C23H20N4O/c1-14-4-9-21-22(10-14)26-23(25-21)18(13-24)12-17-11-15(2)27(16(17)3)19-5-7-20(28)8-6-19/h4-12,28H,1-3H3,(H,25,26)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.389 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.17048	SlogP: 5.04864	Reactive groups: 0

Topological Properties
Globularity: 0.0199672	Sterimol/B1: 3.30231	Sterimol/B2: 3.6402	Sterimol/B3: 4.35595
Sterimol/B4: 5.39509	Sterimol/L: 20.9825

Surface and Volume Properties
Accessible surface: 659.548	Positive charged surface: 376.33	Negative charged surface: 283.219	Volume: 364.25
Hydrophobic surface: 509.55	Hydrophilic surface: 149.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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.