MMsINC Database Search


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MMsINC code: MMs00070787

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1ccccc1C(O)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H18N2O2/c1-3-19-14-10-6-5-9-13(14)18-17(19)16(20)12-8-4-7-11-15(12)21-2/h4-11,16,20H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2913 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.44692	SlogP: 3.5084	Reactive groups: 0

Topological Properties
Globularity: 0.147056	Sterimol/B1: 2.52245	Sterimol/B2: 3.25088	Sterimol/B3: 4.35688
Sterimol/B4: 8.18981	Sterimol/L: 12.7773

Surface and Volume Properties
Accessible surface: 508.786	Positive charged surface: 326.745	Negative charged surface: 182.041	Volume: 279
Hydrophobic surface: 443.057	Hydrophilic surface: 65.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.