MMsINC Database Search


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MMsINC code: MMs02486317

Type: Neutral
Formula: C₁₉H₂₄NO+

SMILES:

OC1C[N+](CCC1(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C19H24NO/c1-20(2)14-13-19(18(21)15-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,21H,13-15H2,1-2H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.759 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -2.85251	SlogP: 2.8137	Reactive groups: 0

Topological Properties
Globularity: 0.289531	Sterimol/B1: 3.66306	Sterimol/B2: 3.78612	Sterimol/B3: 3.93611
Sterimol/B4: 7.11855	Sterimol/L: 12.7857

Surface and Volume Properties
Accessible surface: 495.672	Positive charged surface: 353.133	Negative charged surface: 142.539	Volume: 298.25
Hydrophobic surface: 432.303	Hydrophilic surface: 63.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.