MMsINC Database Search


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MMsINC code: MMs00297217

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H22N4O/c25-20-17-8-4-5-9-18(17)21-19(22-20)15-24-12-10-23(11-13-24)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3405 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -3.87958	SlogP: 1.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0861678	Sterimol/B1: 2.71007	Sterimol/B2: 3.67079	Sterimol/B3: 4.16474
Sterimol/B4: 7.22293	Sterimol/L: 17.4555

Surface and Volume Properties
Accessible surface: 615.597	Positive charged surface: 417.377	Negative charged surface: 198.22	Volume: 339.875
Hydrophobic surface: 519.685	Hydrophilic surface: 95.912

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:

MMs00297216
ASINEX-ZINC04025620