MMsINC Database Search


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MMsINC code: MMs00873437

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C19H22N2O/c1-3-4-7-14-21-18-9-6-5-8-17(18)20-19(21)15-10-12-16(22-2)13-11-15/h5-6,8-13H,3-4,7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8935 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.99405	SlogP: 5.1685	Reactive groups: 0

Topological Properties
Globularity: 0.0451443	Sterimol/B1: 2.20193	Sterimol/B2: 2.80914	Sterimol/B3: 3.40685
Sterimol/B4: 11.0998	Sterimol/L: 15.8946

Surface and Volume Properties
Accessible surface: 570.4	Positive charged surface: 386.799	Negative charged surface: 183.601	Volume: 312
Hydrophobic surface: 515.991	Hydrophilic surface: 54.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.