MMsINC Database Search


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MMsINC code: MMs02412995

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

OC(c1ccccc1C(=O)NC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO2/c1-22-20(23)18-14-8-9-15-19(18)21(24,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,24H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.247 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.83783	SlogP: 3.6419	Reactive groups: 0

Topological Properties
Globularity: 0.25178	Sterimol/B1: 2.9807	Sterimol/B2: 5.73079	Sterimol/B3: 5.9039
Sterimol/B4: 6.29787	Sterimol/L: 14.4061

Surface and Volume Properties
Accessible surface: 541.277	Positive charged surface: 344.395	Negative charged surface: 196.882	Volume: 317.875
Hydrophobic surface: 503.629	Hydrophilic surface: 37.648

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.