MMsINC Database Search


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MMsINC code: MMs02732067

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

Oc1ccc(cc1NC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C20H17NO2/c1-14-7-12-19(22)18(13-14)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)=105.376 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.89322	SlogP: 4.61992	Reactive groups: 0

Topological Properties
Globularity: 0.0127767	Sterimol/B1: 2.33145	Sterimol/B2: 2.53952	Sterimol/B3: 3.30596
Sterimol/B4: 6.59059	Sterimol/L: 18.5056

Surface and Volume Properties
Accessible surface: 562.817	Positive charged surface: 300.701	Negative charged surface: 251.554	Volume: 303.125
Hydrophobic surface: 483.938	Hydrophilic surface: 78.879

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.