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MMsINC code: MMs00301931

Type: Ionized
Formula: C₂₁H₂₄N₃O₃+

SMILES:

O=C1N(CCCC(=O)N2CC[NH+](CC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H23N3O3/c1-22-11-13-23(14-12-22)18(25)9-4-10-24-20(26)16-7-2-5-15-6-3-8-17(19(15)16)21(24)27/h2-3,5-8H,4,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5582 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -3.98522	SlogP: 0.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0387861	Sterimol/B1: 3.43478	Sterimol/B2: 4.02471	Sterimol/B3: 4.31819
Sterimol/B4: 5.44532	Sterimol/L: 19.7248

Surface and Volume Properties
Accessible surface: 632.977	Positive charged surface: 449.409	Negative charged surface: 173.011	Volume: 357.125
Hydrophobic surface: 493.371	Hydrophilic surface: 139.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00301930
ASINEX-ZINC04070884