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MMsINC code: MMs02614044

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCNc1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H24N4O2/c1-23-17-5-3-15(4-6-17)16-13-20-18(21-14-16)19-7-2-8-22-9-11-24-12-10-22/h3-6,13-14H,2,7-12H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.411 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.52945	SlogP: 0.8693	Reactive groups: 0

Topological Properties
Globularity: 0.0153679	Sterimol/B1: 2.73034	Sterimol/B2: 3.50739	Sterimol/B3: 3.5295
Sterimol/B4: 4.27019	Sterimol/L: 22.4987

Surface and Volume Properties
Accessible surface: 631.478	Positive charged surface: 519.415	Negative charged surface: 106.651	Volume: 336.625
Hydrophobic surface: 527.763	Hydrophilic surface: 103.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02614043
PEAKDALE-ZINC01736344