MMsINC Database Search


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MMsINC code: MMs00416222

Type: Neutral
Formula: C₁₅H₁₇N₂O+

SMILES:

O=C(Nc1cc(ccc1)C)C[n+]1ccc(cc1)C

InChI:

InChI=1/C15H16N2O/c1-12-6-8-17(9-7-12)11-15(18)16-14-5-3-4-13(2)10-14/h3-10H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4439 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -2.94063	SlogP: 2.49604	Reactive groups: 0

Topological Properties
Globularity: 0.0634905	Sterimol/B1: 3.09759	Sterimol/B2: 3.6109	Sterimol/B3: 4.43406
Sterimol/B4: 4.93451	Sterimol/L: 16.3953

Surface and Volume Properties
Accessible surface: 509.201	Positive charged surface: 342.181	Negative charged surface: 167.02	Volume: 252.25
Hydrophobic surface: 438.262	Hydrophilic surface: 70.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.