MMsINC Database Search


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MMsINC code: MMs02663603

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

Oc1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1C

InChI:

InChI=1/C20H17NO2/c1-14-7-12-18(13-19(14)22)21-20(23)17-10-8-16(9-11-17)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)=102.188 kcal/mol

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

Topological Properties
Globularity: 0.0100323	Sterimol/B1: 2.33942	Sterimol/B2: 3.16662	Sterimol/B3: 3.79197
Sterimol/B4: 4.06822	Sterimol/L: 19.4146

Surface and Volume Properties
Accessible surface: 570.832	Positive charged surface: 303.766	Negative charged surface: 257.114	Volume: 301.125
Hydrophobic surface: 489.541	Hydrophilic surface: 81.291

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.