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MMsINC code: MMs03042167

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(ccc3c2cccc3)c1CCCC[NH3+]

InChI:

InChI=1/C23H24N2O/c1-26-18-9-6-8-17(15-18)22-20(11-4-5-14-24)21-13-12-16-7-2-3-10-19(16)23(21)25-22/h2-3,6-10,12-13,15,25H,4-5,11,14,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8121 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -6.10376	SlogP: 4.56127	Reactive groups: 0

Topological Properties
Globularity: 0.0995227	Sterimol/B1: 2.46509	Sterimol/B2: 2.51584	Sterimol/B3: 6.02893
Sterimol/B4: 10.483	Sterimol/L: 15.9381

Surface and Volume Properties
Accessible surface: 657.955	Positive charged surface: 467.433	Negative charged surface: 174.59	Volume: 363.5
Hydrophobic surface: 552.019	Hydrophilic surface: 105.936

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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Parent related molecule:

MMs03042166
PUBCHEM-ZINC03687633