MMsINC Database Search


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MMsINC code: MMs03945957

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

O(Cc1ccccc1)c1cc2[nH]c([n+](c2cc1)C)C

InChI:

InChI=1/C16H16N2O/c1-12-17-15-10-14(8-9-16(15)18(12)2)19-11-13-6-4-3-5-7-13/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)=60.4728 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.48477	SlogP: 3.50542	Reactive groups: 0

Topological Properties
Globularity: 0.0432418	Sterimol/B1: 2.66159	Sterimol/B2: 3.61744	Sterimol/B3: 3.61838
Sterimol/B4: 5.29122	Sterimol/L: 16.7825

Surface and Volume Properties
Accessible surface: 522.776	Positive charged surface: 345.572	Negative charged surface: 177.205	Volume: 262.75
Hydrophobic surface: 441.016	Hydrophilic surface: 81.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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.