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MMsINC code: MMs03327387

Type: Ionized
Formula: C₂₀H₂₄N₅O+

SMILES:

O=C(Nc1ccc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)cc1)C

InChI:

InChI=1/C20H23N5O/c1-14(26)21-15-8-10-16(11-9-15)22-20-17-6-4-5-7-18(17)23-19(24-20)12-13-25(2)3/h4-11H,12-13H2,1-3H3,(H,21,26)(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1655 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -4.0158	SlogP: 2.01877	Reactive groups: 0

Topological Properties
Globularity: 0.063806	Sterimol/B1: 2.85447	Sterimol/B2: 4.2816	Sterimol/B3: 4.42665
Sterimol/B4: 9.58877	Sterimol/L: 16.8358

Surface and Volume Properties
Accessible surface: 673.186	Positive charged surface: 467.473	Negative charged surface: 200.199	Volume: 358.25
Hydrophobic surface: 521.933	Hydrophilic surface: 151.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03327386
PUBCHEM-ZINC05624859