MMsINC Database Search


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MMsINC code: MMs02212697

Type: Neutral
Formula: C₁₈H₁₇N₂O+

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C18H16N2O/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18/h4-9,21H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6336 kcal/mol

Physical Properties
Molecular Weight: 277.347 g/mol	logS: -4.28326	SlogP: 3.98044	Reactive groups: 0

Topological Properties
Globularity: 0.0124603	Sterimol/B1: 1.96964	Sterimol/B2: 2.49401	Sterimol/B3: 2.50632
Sterimol/B4: 7.73852	Sterimol/L: 14.9583

Surface and Volume Properties
Accessible surface: 500.081	Positive charged surface: 329.417	Negative charged surface: 147.573	Volume: 276.5
Hydrophobic surface: 380.653	Hydrophilic surface: 119.428

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.