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MMsINC code: MMs03041751

Type: Ionized
Formula: C₂₃H₃₂N₃O+

SMILES:

O(C)c1cc2c([nH]c(-c3ccc(N(CC)CC)cc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C23H31N3O/c1-4-26(5-2)18-11-9-17(10-12-18)23-20(8-6-7-15-24)21-16-19(27-3)13-14-22(21)25-23/h9-14,16,25H,4-8,15,24H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4252 kcal/mol

Physical Properties
Molecular Weight: 366.529 g/mol	logS: -4.80771	SlogP: 4.25427	Reactive groups: 0

Topological Properties
Globularity: 0.075808	Sterimol/B1: 2.40167	Sterimol/B2: 2.64595	Sterimol/B3: 5.37634
Sterimol/B4: 10.204	Sterimol/L: 18.357

Surface and Volume Properties
Accessible surface: 709.804	Positive charged surface: 553.601	Negative charged surface: 152.163	Volume: 400.25
Hydrophobic surface: 543.785	Hydrophilic surface: 166.019

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:

MMs03041750
PUBCHEM-ZINC03686971