MMsINC Database Search


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MMsINC code: MMs01725515

Type: Neutral
Formula: C₂₃H₃₃N₂O+

SMILES:

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

InChI:

InChI=1/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=266.211 kcal/mol

Physical Properties
Molecular Weight: 353.53 g/mol	logS: -4.49361	SlogP: 4.1115	Reactive groups: 0

Topological Properties
Globularity: 0.320006	Sterimol/B1: 3.38496	Sterimol/B2: 4.07809	Sterimol/B3: 5.4762
Sterimol/B4: 8.37334	Sterimol/L: 12.4744

Surface and Volume Properties
Accessible surface: 586.608	Positive charged surface: 370.061	Negative charged surface: 216.547	Volume: 370.125
Hydrophobic surface: 427.859	Hydrophilic surface: 158.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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.