MMsINC Database Search


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MMsINC code: MMs00330269

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C19H22N2O2/c1-4-11-21-16-8-6-5-7-15(16)20-19(21)13-14-9-10-17(22-2)18(12-14)23-3/h5-10,12H,4,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4247 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.96308	SlogP: 4.32067	Reactive groups: 0

Topological Properties
Globularity: 0.160545	Sterimol/B1: 1.969	Sterimol/B2: 3.39226	Sterimol/B3: 4.93997
Sterimol/B4: 9.4058	Sterimol/L: 14.1875

Surface and Volume Properties
Accessible surface: 581.589	Positive charged surface: 419.749	Negative charged surface: 161.84	Volume: 320.375
Hydrophobic surface: 523.185	Hydrophilic surface: 58.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.