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MMsINC code: MMs03042615

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(C)c1c(cccc1C)-c1[nH]c2c(c1CCCC[NH3+])c(cc(c2)C)C

InChI:

InChI=1/C22H28N2O/c1-14-12-16(3)20-17(9-5-6-11-23)21(24-19(20)13-14)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)=62.3621 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.33419	SlogP: 4.33333	Reactive groups: 0

Topological Properties
Globularity: 0.175075	Sterimol/B1: 2.62377	Sterimol/B2: 3.47679	Sterimol/B3: 5.99382
Sterimol/B4: 10.036	Sterimol/L: 15.1145

Surface and Volume Properties
Accessible surface: 644.159	Positive charged surface: 479.127	Negative charged surface: 161.717	Volume: 366.125
Hydrophobic surface: 543.016	Hydrophilic surface: 101.143

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:

MMs03042614
PUBCHEM-ZINC03688261