MMsINC Database Search


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MMsINC code: MMs00882525

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nc(OCC)c2c(n1)cccc2

InChI:

InChI=1/C19H20N2O2/c1-3-13-23-15-11-9-14(10-12-15)18-20-17-8-6-5-7-16(17)19(21-18)22-4-2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2054 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -6.08829	SlogP: 4.4843	Reactive groups: 0

Topological Properties
Globularity: 0.00870006	Sterimol/B1: 2.37496	Sterimol/B2: 2.37661	Sterimol/B3: 5.66155
Sterimol/B4: 6.72381	Sterimol/L: 18.1168

Surface and Volume Properties
Accessible surface: 604.505	Positive charged surface: 392.313	Negative charged surface: 200.813	Volume: 314.875
Hydrophobic surface: 515.467	Hydrophilic surface: 89.038

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.