MMsINC Database Search


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MMsINC code: MMs01724842

Type: Neutral
Formula: C₁₇H₂₂NO+

SMILES:

O(CC[N+](Cc1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.61 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -2.97067	SlogP: 3.6084	Reactive groups: 0

Topological Properties
Globularity: 0.101411	Sterimol/B1: 3.07241	Sterimol/B2: 3.7034	Sterimol/B3: 4.50172
Sterimol/B4: 4.77164	Sterimol/L: 15.3882

Surface and Volume Properties
Accessible surface: 511.254	Positive charged surface: 347.413	Negative charged surface: 163.841	Volume: 274.25
Hydrophobic surface: 474.282	Hydrophilic surface: 36.972

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.