MMsINC Database Search


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MMsINC code: MMs00596079

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(c1ccc(cc1)C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-3-19(4-2)18(21)16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.223 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.15225	SlogP: 3.3996	Reactive groups: 0

Topological Properties
Globularity: 0.0347508	Sterimol/B1: 2.2901	Sterimol/B2: 2.38052	Sterimol/B3: 3.77095
Sterimol/B4: 6.27062	Sterimol/L: 16.4218

Surface and Volume Properties
Accessible surface: 531.972	Positive charged surface: 314.659	Negative charged surface: 217.313	Volume: 286.75
Hydrophobic surface: 425.566	Hydrophilic surface: 106.406

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.