MMsINC Database Search


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MMsINC code: MMs00625421

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(Cc1cc(ccc1)C(=O)NC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-15(2)22-21(23)18-10-5-7-16(13-18)14-24-20-12-6-9-17-8-3-4-11-19(17)20/h3-13,15H,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6896 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.88159	SlogP: 4.8234	Reactive groups: 0

Topological Properties
Globularity: 0.0673675	Sterimol/B1: 2.68842	Sterimol/B2: 2.98632	Sterimol/B3: 5.21728
Sterimol/B4: 6.40158	Sterimol/L: 18.2345

Surface and Volume Properties
Accessible surface: 617.668	Positive charged surface: 357.286	Negative charged surface: 248.685	Volume: 326.875
Hydrophobic surface: 533.636	Hydrophilic surface: 84.032

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.