MMsINC Database Search


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MMsINC code: MMs02627149

Type: Neutral
Formula: C₁₉H₂₄NO+

SMILES:

O=C(CC[N+](Cc1ccccc1C)(C)C)c1ccccc1

InChI:

InChI=1/C19H24NO/c1-16-9-7-8-12-18(16)15-20(2,3)14-13-19(21)17-10-5-4-6-11-17/h4-12H,13-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.845 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.58104	SlogP: 4.11082	Reactive groups: 0

Topological Properties
Globularity: 0.0878648	Sterimol/B1: 2.25238	Sterimol/B2: 3.55932	Sterimol/B3: 4.23642
Sterimol/B4: 6.24807	Sterimol/L: 17.0711

Surface and Volume Properties
Accessible surface: 535.025	Positive charged surface: 343.056	Negative charged surface: 191.969	Volume: 302.75
Hydrophobic surface: 471.298	Hydrophilic surface: 63.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.