MMsINC Database Search


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MMsINC code: MMs00566682

Type: Ionized
Formula: C₁₅H₂₂N₃O+

SMILES:

OCCn1c2c(nc1C[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C15H21N3O/c19-11-10-18-14-7-3-2-6-13(14)16-15(18)12-17-8-4-1-5-9-17/h2-3,6-7,19H,1,4-5,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5477 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -1.92908	SlogP: 1.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0832642	Sterimol/B1: 2.4784	Sterimol/B2: 2.85934	Sterimol/B3: 3.7871
Sterimol/B4: 8.91311	Sterimol/L: 13.9683

Surface and Volume Properties
Accessible surface: 514.932	Positive charged surface: 389.588	Negative charged surface: 125.343	Volume: 270.25
Hydrophobic surface: 431.666	Hydrophilic surface: 83.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00566681
CHEMBLOCK-ZINC04626571