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MMsINC code: MMs02711447

Type: Ionized
Formula: C₂₁H₃₁N₃O₄+2

SMILES:

O1c2c(ccc(OCC[NH+]3CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.723 kcal/mol

Physical Properties
Molecular Weight: 389.496 g/mol	logS: -3.13261	SlogP: -1.46428	Reactive groups: 1

Topological Properties
Globularity: 0.0531187	Sterimol/B1: 3.4057	Sterimol/B2: 4.26312	Sterimol/B3: 4.50968
Sterimol/B4: 6.61572	Sterimol/L: 18.6575

Surface and Volume Properties
Accessible surface: 672.839	Positive charged surface: 564.354	Negative charged surface: 108.485	Volume: 388.125
Hydrophobic surface: 547.475	Hydrophilic surface: 125.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02711446
PUBCHEM-ZINC00600099