MMsINC Database Search


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MMsINC code: MMs01114886

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

Oc1ccc(NC(=O)\C(=C/c2ccc(cc2)C(C)(C)C)\C#N)cc1

InChI:

InChI=1/C20H20N2O2/c1-20(2,3)16-6-4-14(5-7-16)12-15(13-21)19(24)22-17-8-10-18(23)11-9-17/h4-12,23H,1-3H3,(H,22,24)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.526 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.90528	SlogP: 4.23538	Reactive groups: 0

Topological Properties
Globularity: 0.0826548	Sterimol/B1: 2.23188	Sterimol/B2: 3.90909	Sterimol/B3: 4.87902
Sterimol/B4: 8.62842	Sterimol/L: 14.7072

Surface and Volume Properties
Accessible surface: 591.592	Positive charged surface: 355.231	Negative charged surface: 236.361	Volume: 321.625
Hydrophobic surface: 397.338	Hydrophilic surface: 194.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.