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MMsINC code: MMs00415497

Type: Ionized
Formula: C₁₈H₂₄N₇O+

SMILES:

O1CC[NH+](CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C18H23N7O/c1-14-20-17(19-7-8-24-9-11-26-12-10-24)16-18(21-14)25(23-22-16)13-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4073 kcal/mol

Physical Properties
Molecular Weight: 354.438 g/mol	logS: -2.75092	SlogP: 0.17142	Reactive groups: 0

Topological Properties
Globularity: 0.0653224	Sterimol/B1: 2.09144	Sterimol/B2: 3.97607	Sterimol/B3: 4.58089
Sterimol/B4: 7.72612	Sterimol/L: 18.1206

Surface and Volume Properties
Accessible surface: 645.597	Positive charged surface: 479.366	Negative charged surface: 166.232	Volume: 347.25
Hydrophobic surface: 504.85	Hydrophilic surface: 140.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00415496
ASINEX-ZINC04966701