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IBS-ZINC05307930

MMsINC code: MMs01938051

Type: Ionized
Formula: C₂₂H₃₀N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C22H29N5O/c1-17-18(2)27(15-19-7-4-3-5-8-19)22-20(17)21(24-16-25-22)23-9-6-10-26-11-13-28-14-12-26/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9515 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -4.42494	SlogP: 2.07994	Reactive groups: 0

Topological Properties
Globularity: 0.0480929	Sterimol/B1: 2.64223	Sterimol/B2: 3.89031	Sterimol/B3: 4.27296
Sterimol/B4: 7.4289	Sterimol/L: 20.6387

Surface and Volume Properties
Accessible surface: 698.87	Positive charged surface: 536.156	Negative charged surface: 157.32	Volume: 397.5
Hydrophobic surface: 588.679	Hydrophilic surface: 110.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01938050
IBS-ZINC05307930