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IBS-ZINC01451552

MMsINC code: MMs01768860

Type: Ionized
Formula: C₂₃H₂₄N₃O₄+

SMILES:

o1c2c(cc1C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1ncccc1)cccc2

InChI:

InChI=1/C23H23N3O4/c1-25(2)12-7-13-26-20(16-9-5-6-11-24-16)19(22(28)23(26)29)21(27)18-14-15-8-3-4-10-17(15)30-18/h3-6,8-11,14,20,28H,7,12-13H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -4.4309	SlogP: 2.0362	Reactive groups: 1

Topological Properties
Globularity: 0.231941	Sterimol/B1: 4.70623	Sterimol/B2: 5.07381	Sterimol/B3: 6.07345
Sterimol/B4: 7.35823	Sterimol/L: 16.0002

Surface and Volume Properties
Accessible surface: 677.596	Positive charged surface: 460.545	Negative charged surface: 213.389	Volume: 395
Hydrophobic surface: 498.634	Hydrophilic surface: 178.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01768855
IBS-ZINC01451552