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MMsINC code: MMs03120138

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

o1c(ccc1C[NH+](Cc1cc(ccc1)C)C(C)C)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H27N3O2/c1-17(2)26(15-19-7-4-6-18(3)12-19)16-21-9-10-22(28-21)23(27)25-14-20-8-5-11-24-13-20/h4-13,17H,14-16H2,1-3H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9062 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.68856	SlogP: 3.70572	Reactive groups: 0

Topological Properties
Globularity: 0.0603786	Sterimol/B1: 3.34158	Sterimol/B2: 4.53947	Sterimol/B3: 4.90778
Sterimol/B4: 6.36969	Sterimol/L: 18.192

Surface and Volume Properties
Accessible surface: 689.318	Positive charged surface: 464.721	Negative charged surface: 224.598	Volume: 396.375
Hydrophobic surface: 580.733	Hydrophilic surface: 108.585

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:

MMs03120137
PUBCHEM-ZINC04417717