MMsINC Database Search


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MMsINC code: MMs02483588

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O=C1N(CCCN(CCO)CCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H22N2O4/c22-12-10-20(11-13-23)8-3-9-21-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(21)25/h1-2,4-7,22-23H,3,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0322 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.50719	SlogP: 1.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0950083	Sterimol/B1: 2.52221	Sterimol/B2: 3.86878	Sterimol/B3: 5.00043
Sterimol/B4: 7.05806	Sterimol/L: 15.9303

Surface and Volume Properties
Accessible surface: 593.705	Positive charged surface: 410.365	Negative charged surface: 173.535	Volume: 327.25
Hydrophobic surface: 441.66	Hydrophilic surface: 152.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02483589
NCID-ZINC05662602