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MMsINC code: MMs01868939

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CC[NH+]1CCCCC1

InChI:

InChI=1/C18H22N4O/c1-13-5-6-14-15(11-13)20-17-16(14)19-12-22(18(17)23)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0934 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -3.52613	SlogP: 1.66072	Reactive groups: 0

Topological Properties
Globularity: 0.0278608	Sterimol/B1: 2.81779	Sterimol/B2: 3.22796	Sterimol/B3: 3.44551
Sterimol/B4: 5.12257	Sterimol/L: 19.1313

Surface and Volume Properties
Accessible surface: 582.245	Positive charged surface: 420.159	Negative charged surface: 156.276	Volume: 315.25
Hydrophobic surface: 458.059	Hydrophilic surface: 124.186

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:

MMs01868938
IBS-ZINC02453609