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MMsINC code: MMs03066431

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O1CCOc2c1cc(cc2)-c1[nH]c2c(cccc2C(C)C)c1CCCC[NH3+]

InChI:

InChI=1/C23H28N2O2/c1-15(2)17-7-5-8-19-18(6-3-4-11-24)22(25-23(17)19)16-9-10-20-21(14-16)27-13-12-26-20/h5,7-10,14-15,25H,3-4,6,11-13,24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9135 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.61601	SlogP: 4.29407	Reactive groups: 0

Topological Properties
Globularity: 0.108659	Sterimol/B1: 2.25643	Sterimol/B2: 5.97082	Sterimol/B3: 6.32267
Sterimol/B4: 8.19331	Sterimol/L: 14.4255

Surface and Volume Properties
Accessible surface: 691.578	Positive charged surface: 525.607	Negative charged surface: 161.791	Volume: 380
Hydrophobic surface: 536.286	Hydrophilic surface: 155.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03066430
PUBCHEM-ZINC03740640