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MMsINC code: MMs00804788

Type: Ionized
Formula: C₂₅H₂₈N₃O+

SMILES:

O=C(Nc1ccc(cc1)C)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27N3O/c1-20-12-14-23(15-13-20)26-25(29)28-18-16-27(17-19-28)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3462 kcal/mol

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -5.35426	SlogP: 3.61252	Reactive groups: 0

Topological Properties
Globularity: 0.0685824	Sterimol/B1: 3.10511	Sterimol/B2: 4.641	Sterimol/B3: 5.50886
Sterimol/B4: 6.2959	Sterimol/L: 19.0677

Surface and Volume Properties
Accessible surface: 700.529	Positive charged surface: 448.989	Negative charged surface: 251.54	Volume: 408.25
Hydrophobic surface: 651.597	Hydrophilic surface: 48.932

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:

MMs00804787
CHEMBRIDGE-ZINC04865572