MMsINC Database Search


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MMsINC code: MMs02826241

Type: Neutral
Formula: C₂₂H₃₂NO+

SMILES:

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

InChI:

InChI=1/C22H32NO/c1-18(2)23(5,19(3)4)16-17-24-22(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22H,16-17H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=302.559 kcal/mol

Physical Properties
Molecular Weight: 326.504 g/mol	logS: -4.34533	SlogP: 5.1515	Reactive groups: 0

Topological Properties
Globularity: 0.210642	Sterimol/B1: 2.50107	Sterimol/B2: 4.91148	Sterimol/B3: 6.12081
Sterimol/B4: 6.17979	Sterimol/L: 14.5105

Surface and Volume Properties
Accessible surface: 560.896	Positive charged surface: 365.932	Negative charged surface: 194.964	Volume: 356.375
Hydrophobic surface: 487.948	Hydrophilic surface: 72.948

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.