MMsINC Database Search


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MMsINC code: MMs00563259

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)NC(C)(C)C)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-21(2,3)22-20(25)19(24)17-15-12-8-9-13-16(15)23(4)18(17)14-10-6-5-7-11-14/h5-13H,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.87 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.42308	SlogP: 4.3019	Reactive groups: 0

Topological Properties
Globularity: 0.12135	Sterimol/B1: 2.1779	Sterimol/B2: 5.3377	Sterimol/B3: 6.63395
Sterimol/B4: 6.78134	Sterimol/L: 14.1018

Surface and Volume Properties
Accessible surface: 587.796	Positive charged surface: 357.13	Negative charged surface: 226.541	Volume: 339.75
Hydrophobic surface: 490.436	Hydrophilic surface: 97.36

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.