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MMsINC code: MMs02305059

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N(CC)CC)c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-3-18(4-2)16(19)15-10-14(11-17-12-15)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5384 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.24768	SlogP: 3.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0411716	Sterimol/B1: 2.58874	Sterimol/B2: 3.71764	Sterimol/B3: 4.25538
Sterimol/B4: 5.36377	Sterimol/L: 14.9795

Surface and Volume Properties
Accessible surface: 484.91	Positive charged surface: 307.498	Negative charged surface: 165.814	Volume: 265
Hydrophobic surface: 400.982	Hydrophilic surface: 83.928

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.