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MMsINC code: MMs02614774

Type: Ionized
Formula: C₁₈H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCCNC1=Nc2c(-n3c1cnc3C)cccc2

InChI:

InChI=1/C18H23N5O/c1-14-20-13-17-18(19-7-4-8-22-9-11-24-12-10-22)21-15-5-2-3-6-16(15)23(14)17/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1186 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -2.63819	SlogP: 0.46722	Reactive groups: 0

Topological Properties
Globularity: 0.0206915	Sterimol/B1: 2.63753	Sterimol/B2: 2.91691	Sterimol/B3: 3.5146
Sterimol/B4: 8.00207	Sterimol/L: 17.8597

Surface and Volume Properties
Accessible surface: 610.445	Positive charged surface: 468.748	Negative charged surface: 141.697	Volume: 327.875
Hydrophobic surface: 516.442	Hydrophilic surface: 94.003

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:

MMs02614773
PEAKDALE-ZINC01740234