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ASINEX-ZINC04984009

MMsINC code: MMs00422031

Type: Ionized
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1

InChI:

InChI=1/C21H26N4O3/c26-20(17-6-2-1-3-7-17)24-19(16-18-8-4-9-22-18)21(27)23-10-5-11-25-12-14-28-15-13-25/h1-4,6-9,16,22H,5,10-15H2,(H,23,27)(H,24,26)/p+1/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5435 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.00574	SlogP: 0.207	Reactive groups: 0

Topological Properties
Globularity: 0.0539595	Sterimol/B1: 2.77811	Sterimol/B2: 3.24744	Sterimol/B3: 4.64738
Sterimol/B4: 9.73897	Sterimol/L: 18.2572

Surface and Volume Properties
Accessible surface: 696.987	Positive charged surface: 488.23	Negative charged surface: 208.757	Volume: 381
Hydrophobic surface: 547.897	Hydrophilic surface: 149.09

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00422030
ASINEX-ZINC04984009