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IBS-ZINC04316493

MMsINC code: MMs01884565

Type: Ionized
Formula: C₁₉H₂₄N₇O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CC[NH+](CC1)CC(=O)N)C

InChI:

InChI=1/C19H23N7O3/c1-23-16-15(17(28)22-19(23)29)26(11-13-5-3-2-4-6-13)18(21-16)25-9-7-24(8-10-25)12-14(20)27/h2-6H,7-12H2,1H3,(H2,20,27)(H,22,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2646 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.447 g/mol	logS: -3.39227	SlogP: -1.3124	Reactive groups: 0

Topological Properties
Globularity: 0.126514	Sterimol/B1: 2.25784	Sterimol/B2: 3.22722	Sterimol/B3: 4.85614
Sterimol/B4: 10.1934	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 641.248	Positive charged surface: 464.103	Negative charged surface: 177.145	Volume: 370.5
Hydrophobic surface: 369.403	Hydrophilic surface: 271.845

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:

MMs01884564
IBS-ZINC04316493