MMsINC Database Search


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MMsINC code: MMs02868987

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(c1ccc(NC(=O)CCCC)cc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-2-3-9-17(20)19-16-12-10-15(11-13-16)18(21)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9438 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.89935	SlogP: 4.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0288619	Sterimol/B1: 2.49878	Sterimol/B2: 4.12001	Sterimol/B3: 4.23882
Sterimol/B4: 4.25314	Sterimol/L: 19.4819

Surface and Volume Properties
Accessible surface: 556.286	Positive charged surface: 346.968	Negative charged surface: 209.318	Volume: 288.375
Hydrophobic surface: 458.225	Hydrophilic surface: 98.061

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.