MMsINC Database Search


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MMsINC code: MMs02458577

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCN(C)C

InChI:

InChI=1/C18H18N2O4/c1-20(2)8-7-19-12-9-13(21)14-15(18(12)24)17(23)11-6-4-3-5-10(11)16(14)22/h3-6,9,19,21,24H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.861 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.85545	SlogP: 1.8467	Reactive groups: 0

Topological Properties
Globularity: 0.0149785	Sterimol/B1: 2.40531	Sterimol/B2: 3.68477	Sterimol/B3: 3.80285
Sterimol/B4: 5.36361	Sterimol/L: 18.4182

Surface and Volume Properties
Accessible surface: 564.201	Positive charged surface: 403.14	Negative charged surface: 161.061	Volume: 304.875
Hydrophobic surface: 405.843	Hydrophilic surface: 158.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02458578
NCID-ZINC05393063