MMsINC Database Search


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MMsINC code: MMs03291248

Type: Ionized
Formula: C₂₃H₃₄NO+

SMILES:

O(C(c1ccc(cc1)CCC)c1ccc(cc1)CCC)CC[NH+](C)C

InChI:

InChI=1/C23H33NO/c1-5-7-19-9-13-21(14-10-19)23(25-18-17-24(3)4)22-15-11-20(8-6-2)12-16-22/h9-16,23H,5-8,17-18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1979 kcal/mol

Physical Properties
Molecular Weight: 340.531 g/mol	logS: -6.1512	SlogP: 3.93754	Reactive groups: 0

Topological Properties
Globularity: 0.109928	Sterimol/B1: 2.36312	Sterimol/B2: 3.38712	Sterimol/B3: 4.73076
Sterimol/B4: 11.6615	Sterimol/L: 17.8498

Surface and Volume Properties
Accessible surface: 710.947	Positive charged surface: 550.783	Negative charged surface: 160.164	Volume: 394.75
Hydrophobic surface: 619.765	Hydrophilic surface: 91.182

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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Parent related molecule:

MMs03291247
PUBCHEM-ZINC05509267