MMsINC Database Search


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MMsINC code: MMs00595468

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H17NO2/c1-14-7-6-8-15(13-14)22-21(23)20-16-9-2-4-11-18(16)24-19-12-5-3-10-17(19)20/h2-13,20H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.813 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -6.08167	SlogP: 4.87132	Reactive groups: 0

Topological Properties
Globularity: 0.123183	Sterimol/B1: 2.85549	Sterimol/B2: 5.0769	Sterimol/B3: 5.29639
Sterimol/B4: 6.58315	Sterimol/L: 14.896

Surface and Volume Properties
Accessible surface: 556.894	Positive charged surface: 319.11	Negative charged surface: 237.784	Volume: 309.625
Hydrophobic surface: 534.71	Hydrophilic surface: 22.184

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.