MMsINC Database Search


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MMsINC code: MMs00844263

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NC1CCCC1

InChI:

InChI=1/C14H20N2O2/c1-8-12(10(3)17)9(2)15-13(8)14(18)16-11-6-4-5-7-11/h11,15H,4-7H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0681 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.8692	SlogP: 2.50654	Reactive groups: 0

Topological Properties
Globularity: 0.0637228	Sterimol/B1: 1.969	Sterimol/B2: 3.17488	Sterimol/B3: 3.87476
Sterimol/B4: 7.28117	Sterimol/L: 14.9591

Surface and Volume Properties
Accessible surface: 501.499	Positive charged surface: 331.367	Negative charged surface: 170.132	Volume: 254.625
Hydrophobic surface: 405.719	Hydrophilic surface: 95.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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.