MMsINC Database Search


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MMsINC code: MMs03266031

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(N(C)C)ccc3N(C)C)c(O)cc1

InChI:

InChI=1/C18H18N2O4/c1-19(2)9-5-6-10(20(3)4)14-13(9)17(23)15-11(21)7-8-12(22)16(15)18(14)24/h5-8,21-22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.911 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.01592	SlogP: 2.0052	Reactive groups: 0

Topological Properties
Globularity: 0.122645	Sterimol/B1: 2.47817	Sterimol/B2: 2.58194	Sterimol/B3: 4.52718
Sterimol/B4: 9.19044	Sterimol/L: 12.0485

Surface and Volume Properties
Accessible surface: 536.88	Positive charged surface: 423.047	Negative charged surface: 113.833	Volume: 301.5
Hydrophobic surface: 409.621	Hydrophilic surface: 127.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.