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MMsINC code: MMs00887493

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H25N3O/c1-16-8-6-9-17(14-16)21-15-19(18-10-4-5-11-20(18)24-21)22(26)23-12-7-13-25(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0548 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -5.06392	SlogP: 2.47462	Reactive groups: 0

Topological Properties
Globularity: 0.031667	Sterimol/B1: 3.06073	Sterimol/B2: 3.80103	Sterimol/B3: 4.00761
Sterimol/B4: 9.21196	Sterimol/L: 18.5169

Surface and Volume Properties
Accessible surface: 672.71	Positive charged surface: 469.67	Negative charged surface: 193.903	Volume: 367.75
Hydrophobic surface: 558.37	Hydrophilic surface: 114.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00887492
CHEMDIV-ZINC02748671