MMsINC Database Search


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MMsINC code: MMs03794844

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

Oc1ccc(cc1)-c1n(c2[n+](c1)cc(cc2)C)C

InChI:

InChI=1/C15H14N2O/c1-11-3-8-15-16(2)14(10-17(15)9-11)12-4-6-13(18)7-5-12/h3-10H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0163 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -3.67061	SlogP: 2.80402	Reactive groups: 0

Topological Properties
Globularity: 0.0144564	Sterimol/B1: 2.23267	Sterimol/B2: 2.61753	Sterimol/B3: 2.90384
Sterimol/B4: 5.70085	Sterimol/L: 15.4031

Surface and Volume Properties
Accessible surface: 463.375	Positive charged surface: 321.165	Negative charged surface: 142.211	Volume: 241.875
Hydrophobic surface: 347.204	Hydrophilic surface: 116.171

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.