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MMsINC code: MMs02711446

Type: Neutral
Formula: C₂₁H₂₉N₃O₄

SMILES:

O1c2c(ccc(OCCN3CCN(CC3)C)c2C)C(=O)C=C1N1CCOCC1

InChI:

InChI=1/C21H29N3O4/c1-16-19(27-14-9-23-7-5-22(2)6-8-23)4-3-17-18(25)15-20(28-21(16)17)24-10-12-26-13-11-24/h3-4,15H,5-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.035 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -3.18139	SlogP: 1.36992	Reactive groups: 1

Topological Properties
Globularity: 0.0698536	Sterimol/B1: 2.52351	Sterimol/B2: 4.21486	Sterimol/B3: 5.35173
Sterimol/B4: 6.28246	Sterimol/L: 18.03

Surface and Volume Properties
Accessible surface: 679.513	Positive charged surface: 560.541	Negative charged surface: 118.972	Volume: 379
Hydrophobic surface: 608.015	Hydrophilic surface: 71.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02711447
PUBCHEM-ZINC00600099