MMsINC Database Search


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MMsINC code: MMs02614148

Type: Ionized
Formula: C₁₇H₂₃N₄O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncc(cn1)-c1ccccc1

InChI:

InChI=1/C17H22N4O/c1-2-5-15(6-3-1)16-13-19-17(20-14-16)18-7-4-8-21-9-11-22-12-10-21/h1-3,5-6,13-14H,4,7-12H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.665 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -3.47907	SlogP: 0.8607	Reactive groups: 0

Topological Properties
Globularity: 0.0180861	Sterimol/B1: 2.9558	Sterimol/B2: 3.10959	Sterimol/B3: 3.50571
Sterimol/B4: 4.03785	Sterimol/L: 20.3174

Surface and Volume Properties
Accessible surface: 592.947	Positive charged surface: 464.678	Negative charged surface: 122.295	Volume: 311.125
Hydrophobic surface: 496.896	Hydrophilic surface: 96.051

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:

MMs02614147
PEAKDALE-ZINC01736555