MMsINC Database Search


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MMsINC code: MMs01291379

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(c1cc(ccc1)C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-20(21-15-16-8-3-1-4-9-16)17-10-7-13-19(14-17)23-18-11-5-2-6-12-18/h1-14H,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4775 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.08162	SlogP: 4.6753	Reactive groups: 0

Topological Properties
Globularity: 0.0577464	Sterimol/B1: 3.04666	Sterimol/B2: 4.06493	Sterimol/B3: 4.24393
Sterimol/B4: 5.01489	Sterimol/L: 18.3354

Surface and Volume Properties
Accessible surface: 584.793	Positive charged surface: 324.101	Negative charged surface: 260.692	Volume: 305.125
Hydrophobic surface: 538.111	Hydrophilic surface: 46.682

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