MMsINC Database Search


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MMsINC code: MMs02333198

Type: Neutral
Formula: C₁₈H₁₈N₃O+

SMILES:

O=C(NC)c1cc(c[n+](c1)C)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O/c1-19-18(22)15-9-13(11-21(2)12-15)7-8-14-10-20-17-6-4-3-5-16(14)17/h3-12,20H,1-2H3/p+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4385 kcal/mol

Physical Properties
Molecular Weight: 292.362 g/mol	logS: -2.67967	SlogP: 2.8816	Reactive groups: 0

Topological Properties
Globularity: 0.00523843	Sterimol/B1: 2.1657	Sterimol/B2: 2.37557	Sterimol/B3: 2.50321
Sterimol/B4: 9.54782	Sterimol/L: 15.5055

Surface and Volume Properties
Accessible surface: 566.624	Positive charged surface: 385.948	Negative charged surface: 174.987	Volume: 296.375
Hydrophobic surface: 414.929	Hydrophilic surface: 151.695

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