MMsINC Database Search


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MMsINC code: MMs01224623

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.176 kcal/mol

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

Topological Properties
Globularity: 0.0114832	Sterimol/B1: 2.12936	Sterimol/B2: 2.44423	Sterimol/B3: 3.3282
Sterimol/B4: 5.81187	Sterimol/L: 19.2129

Surface and Volume Properties
Accessible surface: 567.323	Positive charged surface: 318.551	Negative charged surface: 237.401	Volume: 304.75
Hydrophobic surface: 518.588	Hydrophilic surface: 48.735

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.