MMsINC Database Search


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MMsINC code: MMs02901837

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O=C(C[n+]1ccc(cc1)-c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N2O/c1-15-2-4-18(5-3-15)19(22)14-21-12-8-17(9-13-21)16-6-10-20-11-7-16/h2-13H,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.575 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -3.73777	SlogP: 3.49382	Reactive groups: 0

Topological Properties
Globularity: 0.0439924	Sterimol/B1: 3.60394	Sterimol/B2: 3.63179	Sterimol/B3: 3.63447
Sterimol/B4: 3.66689	Sterimol/L: 18.6168

Surface and Volume Properties
Accessible surface: 559.305	Positive charged surface: 357.746	Negative charged surface: 191.455	Volume: 295.5
Hydrophobic surface: 484.5	Hydrophilic surface: 74.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.