MMsINC Database Search


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MMsINC code: MMs01030504

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(CCCNCc1c2c(n(C)c1C(O)=O)cccc2)C

InChI:

InChI=1/C15H20N2O3/c1-17-13-7-4-3-6-11(13)12(14(17)15(18)19)10-16-8-5-9-20-2/h3-4,6-7,16H,5,8-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6135 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.77602	SlogP: 2.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0451172	Sterimol/B1: 2.3944	Sterimol/B2: 3.99977	Sterimol/B3: 4.07298
Sterimol/B4: 7.56248	Sterimol/L: 16.0204

Surface and Volume Properties
Accessible surface: 544.909	Positive charged surface: 413.613	Negative charged surface: 126.825	Volume: 275.125
Hydrophobic surface: 433.234	Hydrophilic surface: 111.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.