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MMsINC code: MMs03066675

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(C)c1c(cccc1C)-c1[nH]c2c(cccc2CC)c1CCCC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6721 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.06204	SlogP: 4.27886	Reactive groups: 0

Topological Properties
Globularity: 0.133214	Sterimol/B1: 2.00405	Sterimol/B2: 3.50495	Sterimol/B3: 6.0846
Sterimol/B4: 10.2097	Sterimol/L: 14.9018

Surface and Volume Properties
Accessible surface: 652.456	Positive charged surface: 485.814	Negative charged surface: 162.542	Volume: 366.375
Hydrophobic surface: 537.903	Hydrophilic surface: 114.553

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

search links for this molecule:

Parent related molecule:

MMs03066674
PUBCHEM-ZINC03741025