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MMsINC code: MMs01741641

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)CC(=O)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H22N2O3/c1-2-23-18(22)13-7-9-20(10-8-13)12-17(21)15-11-19-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2373 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.92182	SlogP: 2.6257	Reactive groups: 0

Topological Properties
Globularity: 0.0278174	Sterimol/B1: 2.4849	Sterimol/B2: 3.07258	Sterimol/B3: 3.99689
Sterimol/B4: 6.58708	Sterimol/L: 18.753

Surface and Volume Properties
Accessible surface: 588.289	Positive charged surface: 401.853	Negative charged surface: 181.313	Volume: 309.5
Hydrophobic surface: 463.372	Hydrophilic surface: 124.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01741642
IBS-ZINC00501858