MMsINC Database Search


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MMsINC code: MMs03945995

Type: Neutral
Formula: C₁₇H₁₈N₃O+

SMILES:

O=C(NCCc1[nH+]c2c([nH]1)cccc2)c1ccccc1C

InChI:

InChI=1/C17H17N3O/c1-12-6-2-3-7-13(12)17(21)18-11-10-16-19-14-8-4-5-9-15(14)20-16/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.908 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -4.06143	SlogP: 2.26289	Reactive groups: 0

Topological Properties
Globularity: 0.0446818	Sterimol/B1: 2.05624	Sterimol/B2: 3.81447	Sterimol/B3: 4.04913
Sterimol/B4: 6.71956	Sterimol/L: 17.946

Surface and Volume Properties
Accessible surface: 546.551	Positive charged surface: 353.625	Negative charged surface: 192.926	Volume: 282.375
Hydrophobic surface: 446.693	Hydrophilic surface: 99.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.