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PUBCHEM-ZINC05979232

MMsINC code: MMs03474568

Type: Ionized
Formula: C₂₃H₂₈N₃O₄+

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCC[NH+](CC)CC)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C23H27N3O4/c1-3-25(4-2)13-6-14-26-20(17-7-5-8-18(27)15-17)19(22(29)23(26)30)21(28)16-9-11-24-12-10-16/h5,7-12,15,20,27,29H,3-4,6,13-14H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2864 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -2.9722	SlogP: 1.7758	Reactive groups: 1

Topological Properties
Globularity: 0.209999	Sterimol/B1: 5.04304	Sterimol/B2: 5.26725	Sterimol/B3: 6.16821
Sterimol/B4: 6.81297	Sterimol/L: 15.9381

Surface and Volume Properties
Accessible surface: 699.392	Positive charged surface: 479.801	Negative charged surface: 219.59	Volume: 406.625
Hydrophobic surface: 471.82	Hydrophilic surface: 227.572

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03474564
PUBCHEM-ZINC05979232