MMsINC Database Search


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MMsINC code: MMs03876687

Type: Neutral
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)Cc1[n+](c2c([nH]1)cccc2)CC(C)=C

InChI:

InChI=1/C19H20N2O/c1-14(2)13-21-18-7-5-4-6-17(18)20-19(21)12-15-8-10-16(22-3)11-9-15/h4-11H,1,12-13H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9008 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.87251	SlogP: 3.89727	Reactive groups: 0

Topological Properties
Globularity: 0.114116	Sterimol/B1: 3.15287	Sterimol/B2: 3.29455	Sterimol/B3: 4.22183
Sterimol/B4: 8.08569	Sterimol/L: 14.7409

Surface and Volume Properties
Accessible surface: 550.571	Positive charged surface: 361.627	Negative charged surface: 188.944	Volume: 307.75
Hydrophobic surface: 462.723	Hydrophilic surface: 87.848

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.