MMsINC Database Search


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MMsINC code: MMs00127753

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2)C

InChI:

InChI=1/C17H20N2O3/c1-22-17(21)14-11-19(15-8-4-3-7-13(14)15)12-16(20)18-9-5-2-6-10-18/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7901 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.77125	SlogP: 2.7068	Reactive groups: 0

Topological Properties
Globularity: 0.0739634	Sterimol/B1: 2.53228	Sterimol/B2: 3.66324	Sterimol/B3: 3.6702
Sterimol/B4: 9.75082	Sterimol/L: 14.8864

Surface and Volume Properties
Accessible surface: 559.043	Positive charged surface: 395.298	Negative charged surface: 157.769	Volume: 294.125
Hydrophobic surface: 484.654	Hydrophilic surface: 74.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.