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MMsINC code: MMs03065292

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

O(CCC(C)C)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C22H26N2O/c1-15(2)11-13-25-17-7-5-6-16(14-17)21-22-19(10-12-23-21)18-8-3-4-9-20(18)24-22/h3-9,14-15,21,23-24H,10-13H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4775 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -5.10538	SlogP: 3.89717	Reactive groups: 0

Topological Properties
Globularity: 0.0543145	Sterimol/B1: 3.93413	Sterimol/B2: 4.63109	Sterimol/B3: 5.40308
Sterimol/B4: 5.73869	Sterimol/L: 19.6189

Surface and Volume Properties
Accessible surface: 648.8	Positive charged surface: 462.501	Negative charged surface: 181.089	Volume: 358.375
Hydrophobic surface: 550.499	Hydrophilic surface: 98.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03065291
PUBCHEM-ZINC03738333