MMsINC Database Search


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MMsINC code: MMs03619860

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1CCCN(C1)C(CC)c1ccncc1

InChI:

InChI=1/C14H20N2O2/c1-2-13(11-5-7-15-8-6-11)16-9-3-4-12(10-16)14(17)18/h5-8,12-13H,2-4,9-10H2,1H3,(H,17,18)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9829 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -0.83187	SlogP: 2.4248	Reactive groups: 0

Topological Properties
Globularity: 0.146325	Sterimol/B1: 2.3428	Sterimol/B2: 3.17511	Sterimol/B3: 4.05085
Sterimol/B4: 6.78702	Sterimol/L: 11.608

Surface and Volume Properties
Accessible surface: 470.92	Positive charged surface: 356.512	Negative charged surface: 114.408	Volume: 249.5
Hydrophobic surface: 341.887	Hydrophilic surface: 129.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.