MMsINC Database Search


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MMsINC code: MMs00635262

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C)c1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1

InChI:

InChI=1/C20H17NO2/c1-23-17-11-7-10-16(14-17)21-20(22)19-13-6-5-12-18(19)15-8-3-2-4-9-15/h2-14H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.22 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.83163	SlogP: 4.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0677648	Sterimol/B1: 2.57336	Sterimol/B2: 4.55956	Sterimol/B3: 5.86637
Sterimol/B4: 6.24694	Sterimol/L: 15.343

Surface and Volume Properties
Accessible surface: 559.019	Positive charged surface: 344.968	Negative charged surface: 210.508	Volume: 303.625
Hydrophobic surface: 530.055	Hydrophilic surface: 28.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.