MMsINC Database Search


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MMsINC code: MMs00606620

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(N(C)C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3371 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.3384	SlogP: 2.95967	Reactive groups: 0

Topological Properties
Globularity: 0.0264184	Sterimol/B1: 2.73044	Sterimol/B2: 3.10233	Sterimol/B3: 3.34446
Sterimol/B4: 5.09407	Sterimol/L: 19.512

Surface and Volume Properties
Accessible surface: 581.961	Positive charged surface: 388.682	Negative charged surface: 193.279	Volume: 300.875
Hydrophobic surface: 504.437	Hydrophilic surface: 77.524

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.