MMsINC Database Search


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MMsINC code: MMs02473523

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCO)ccc2NCCNCCO

InChI:

InChI=1/C20H23N3O4/c24-11-9-21-7-8-22-15-5-6-16(23-10-12-25)18-17(15)19(26)13-3-1-2-4-14(13)20(18)27/h1-6,21-25H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.31 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.83978	SlogP: 0.86	Reactive groups: 0

Topological Properties
Globularity: 0.0160018	Sterimol/B1: 2.56088	Sterimol/B2: 2.62995	Sterimol/B3: 2.98631
Sterimol/B4: 11.4945	Sterimol/L: 18

Surface and Volume Properties
Accessible surface: 653.438	Positive charged surface: 482.562	Negative charged surface: 170.877	Volume: 350.375
Hydrophobic surface: 463.083	Hydrophilic surface: 190.355

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02473524
NCID-ZINC05545062