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MMsINC code: MMs00361685

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CC[NH+](CC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H23N3O5/c1-27-18-11-16(12-19(13-18)28-2)20(24)22-8-6-21(7-9-22)14-15-4-3-5-17(10-15)23(25)26/h3-5,10-13H,6-9,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.52 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.10625	SlogP: 1.4193	Reactive groups: 0

Topological Properties
Globularity: 0.137635	Sterimol/B1: 2.47746	Sterimol/B2: 2.68758	Sterimol/B3: 7.42508
Sterimol/B4: 7.52798	Sterimol/L: 17.7624

Surface and Volume Properties
Accessible surface: 670.243	Positive charged surface: 460.155	Negative charged surface: 210.088	Volume: 368
Hydrophobic surface: 516.794	Hydrophilic surface: 153.449

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:

MMs00361684
ASINEX-ZINC04700218