MMsINC Database Search


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MMsINC code: MMs03827111

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(=O)c1cc2n(ccc2cc1)CC(=O)NCCOC)C

InChI:

InChI=1/C15H18N2O4/c1-20-8-6-16-14(18)10-17-7-5-11-3-4-12(9-13(11)17)15(19)21-2/h3-5,7,9H,6,8,10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5311 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.26573	SlogP: 1.4569	Reactive groups: 0

Topological Properties
Globularity: 0.0468806	Sterimol/B1: 2.61994	Sterimol/B2: 3.54389	Sterimol/B3: 3.87444
Sterimol/B4: 8.23883	Sterimol/L: 15.4602

Surface and Volume Properties
Accessible surface: 566.61	Positive charged surface: 418.43	Negative charged surface: 142.962	Volume: 279
Hydrophobic surface: 464.342	Hydrophilic surface: 102.268

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.