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ASINEX-ZINC04102861

MMsINC code: MMs00303561

Type: Ionized
Formula: C₂₁H₂₄N₅O₃+

SMILES:

O(C)c1cc(NC(=O)N2CC[NH+](CC2)CC=2NC(=O)c3c(N=2)cccc3)ccc1

InChI:

InChI=1/C21H23N5O3/c1-29-16-6-4-5-15(13-16)22-21(28)26-11-9-25(10-12-26)14-19-23-18-8-3-2-7-17(18)20(27)24-19/h2-8,13H,9-12,14H2,1H3,(H,22,28)(H,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -3.99583	SlogP: 0.9012	Reactive groups: 0

Topological Properties
Globularity: 0.0493308	Sterimol/B1: 2.54929	Sterimol/B2: 3.4797	Sterimol/B3: 4.75605
Sterimol/B4: 7.09128	Sterimol/L: 20.3718

Surface and Volume Properties
Accessible surface: 692.679	Positive charged surface: 492.012	Negative charged surface: 200.667	Volume: 379.25
Hydrophobic surface: 547.928	Hydrophilic surface: 144.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00303560
ASINEX-ZINC04102861