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MDPI-ZINC03846552

MMsINC code: MMs02180042

Type: Ionized
Formula: C₂₅H₂₄N₃O₄+

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)CC([NH2+]Cc1ccncc1)c1ccccc1O)cccc2

InChI:

InChI=1/C25H23N3O4/c1-28-20-8-4-2-7-18(20)24(31)23(25(28)32)22(30)14-19(17-6-3-5-9-21(17)29)27-15-16-10-12-26-13-11-16/h2-13,19,27,29,31H,14-15H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0675 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.484 g/mol	logS: -3.6644	SlogP: 2.8587	Reactive groups: 1

Topological Properties
Globularity: 0.0797267	Sterimol/B1: 2.76426	Sterimol/B2: 4.02391	Sterimol/B3: 5.74015
Sterimol/B4: 9.62619	Sterimol/L: 16.7085

Surface and Volume Properties
Accessible surface: 697.507	Positive charged surface: 479.32	Negative charged surface: 218.187	Volume: 411
Hydrophobic surface: 567.994	Hydrophilic surface: 129.513

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:

MMs02180041
MDPI-ZINC03846552