MMsINC Database Search


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MMsINC code: MMs00636262

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.111 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.57977	SlogP: 4.61992	Reactive groups: 0

Topological Properties
Globularity: 0.0087947	Sterimol/B1: 2.09003	Sterimol/B2: 2.15108	Sterimol/B3: 3.1848
Sterimol/B4: 6.51676	Sterimol/L: 19.0277

Surface and Volume Properties
Accessible surface: 560.394	Positive charged surface: 292.664	Negative charged surface: 256.319	Volume: 301.875
Hydrophobic surface: 479.204	Hydrophilic surface: 81.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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.