MMsINC Database Search


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MMsINC code: MMs02301226

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1cc(C)c(NC(=O)Nc2c3c(ccc2)cccc3)cc1C(C)C

InChI:

InChI=1/C21H22N2O2/c1-13(2)17-12-19(14(3)11-20(17)24)23-21(25)22-18-10-6-8-15-7-4-5-9-16(15)18/h4-13,24H,1-3H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3062 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -6.11936	SlogP: 5.62122	Reactive groups: 0

Topological Properties
Globularity: 0.0810482	Sterimol/B1: 2.07624	Sterimol/B2: 3.2481	Sterimol/B3: 4.88242
Sterimol/B4: 8.89897	Sterimol/L: 16.6795

Surface and Volume Properties
Accessible surface: 609.246	Positive charged surface: 370.311	Negative charged surface: 226.471	Volume: 336.375
Hydrophobic surface: 490.44	Hydrophilic surface: 118.806

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.