MMsINC Database Search


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MMsINC code: MMs02023284

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)C(=O)C(=O)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H20N2O4/c1-2-24-18(23)12-6-5-9-20(11-12)17(22)16(21)14-10-19-15-8-4-3-7-13(14)15/h3-4,7-8,10,12,19H,2,5-6,9,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1101 kcal/mol

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

Topological Properties
Globularity: 0.0593593	Sterimol/B1: 2.25406	Sterimol/B2: 3.56673	Sterimol/B3: 3.95498
Sterimol/B4: 7.11203	Sterimol/L: 18.0197

Surface and Volume Properties
Accessible surface: 586.799	Positive charged surface: 375.595	Negative charged surface: 205.237	Volume: 310
Hydrophobic surface: 433.003	Hydrophilic surface: 153.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.