MMsINC Database Search


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MMsINC code: MMs00755433

Type: Tautomer
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NC(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2/c1-14-9-11-15(12-10-14)23-19(24)17-8-6-5-7-16(17)18(20(23)25)13-22-21(2,3)4/h5-13,22H,1-4H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.218 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.26324	SlogP: 3.91102	Reactive groups: 0

Topological Properties
Globularity: 0.0613013	Sterimol/B1: 3.51521	Sterimol/B2: 3.58612	Sterimol/B3: 3.68911
Sterimol/B4: 8.2401	Sterimol/L: 16.7342

Surface and Volume Properties
Accessible surface: 593.929	Positive charged surface: 348.025	Negative charged surface: 245.904	Volume: 336.125
Hydrophobic surface: 476.509	Hydrophilic surface: 117.42

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

search links for this molecule:

Parent related molecule:

MMs00755432
CHEMBRIDGE-ZINC03877112