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MMsINC code: MMs03067091

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2C)C)c1CCCC[NH3+]

InChI:

InChI=1/C22H28N2O/c1-14-12-16(3)20-19(13-14)17(9-5-6-11-23)21(24-20)18-10-7-8-15(2)22(18)25-4/h7-8,10,12-13,24H,5-6,9,11,23H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0957 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.02074	SlogP: 4.33333	Reactive groups: 0

Topological Properties
Globularity: 0.102797	Sterimol/B1: 3.73886	Sterimol/B2: 3.86657	Sterimol/B3: 3.98862
Sterimol/B4: 9.10825	Sterimol/L: 14.7034

Surface and Volume Properties
Accessible surface: 650.5	Positive charged surface: 483.992	Negative charged surface: 162.345	Volume: 368.5
Hydrophobic surface: 556.236	Hydrophilic surface: 94.264

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:

MMs03067090
PUBCHEM-ZINC03741724