MMsINC Database Search


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MMsINC code: MMs00313327

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

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

InChI:

InChI=1/C18H20N2O4/c1-2-24-18(23)12-7-9-20(10-8-12)17(22)16(21)14-11-19-15-6-4-3-5-13(14)15/h3-6,11-12,19H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9002 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.09051	SlogP: 2.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0418816	Sterimol/B1: 2.63727	Sterimol/B2: 2.95794	Sterimol/B3: 4.13911
Sterimol/B4: 7.06978	Sterimol/L: 18.3671

Surface and Volume Properties
Accessible surface: 587.554	Positive charged surface: 383.211	Negative charged surface: 197.984	Volume: 311.625
Hydrophobic surface: 437.639	Hydrophilic surface: 149.915

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: no related molecules available.