MMsINC Database Search


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MMsINC code: MMs03771385

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC1CCCCC1NC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H20N2O2/c1-10-6-8-11(9-7-10)15-14(18)16-12-4-2-3-5-13(12)17/h6-9,12-13,17H,2-5H2,1H3,(H2,15,16,18)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8693 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.65549	SlogP: 2.42002	Reactive groups: 0

Topological Properties
Globularity: 0.0738451	Sterimol/B1: 3.36558	Sterimol/B2: 3.67037	Sterimol/B3: 3.68903
Sterimol/B4: 3.8731	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 498.81	Positive charged surface: 342.783	Negative charged surface: 156.028	Volume: 250.375
Hydrophobic surface: 406.511	Hydrophilic surface: 92.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.