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MMsINC code: MMs00834691

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

Oc1c2cc(ccc2nc(-c2ccccc2)c1C[NH+]1CCC(CC1)C)C

InChI:

InChI=1/C23H26N2O/c1-16-10-12-25(13-11-16)15-20-22(18-6-4-3-5-7-18)24-21-9-8-17(2)14-19(21)23(20)26/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6954 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -5.597	SlogP: 3.99702	Reactive groups: 0

Topological Properties
Globularity: 0.128888	Sterimol/B1: 3.21806	Sterimol/B2: 3.54589	Sterimol/B3: 4.18902
Sterimol/B4: 7.87004	Sterimol/L: 16.4304

Surface and Volume Properties
Accessible surface: 618.26	Positive charged surface: 427.125	Negative charged surface: 184.668	Volume: 368.5
Hydrophobic surface: 537.56	Hydrophilic surface: 80.7

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

search links for this molecule:

Parent related molecule:

MMs00834690
CHEMDIV-ZINC00143844