MMsINC Database Search


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MMsINC code: MMs02627150

Type: Neutral
Formula: C₁₉H₂₄NO+

SMILES:

O=C(CC[N+](Cc1cc(ccc1)C)(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7486 kcal/mol

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

Topological Properties
Globularity: 0.0757517	Sterimol/B1: 2.21381	Sterimol/B2: 2.84068	Sterimol/B3: 4.28441
Sterimol/B4: 5.79911	Sterimol/L: 17.0433

Surface and Volume Properties
Accessible surface: 552.194	Positive charged surface: 362.77	Negative charged surface: 189.423	Volume: 307.75
Hydrophobic surface: 484.636	Hydrophilic surface: 67.558

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.