MMsINC Database Search


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MMsINC code: MMs00072027

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)CCc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-14(21)20(2)17-11-9-16(10-12-17)19-18(22)13-8-15-6-4-3-5-7-15/h3-7,9-12H,8,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8495 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.40172	SlogP: 3.24057	Reactive groups: 0

Topological Properties
Globularity: 0.0368854	Sterimol/B1: 2.20341	Sterimol/B2: 2.91341	Sterimol/B3: 4.42474
Sterimol/B4: 4.71643	Sterimol/L: 19.4862

Surface and Volume Properties
Accessible surface: 579.611	Positive charged surface: 369	Negative charged surface: 210.611	Volume: 302.875
Hydrophobic surface: 502.526	Hydrophilic surface: 77.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.