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MMsINC code: MMs00962321

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C23H27N3O/c1-25-17-19(21-9-5-6-10-22(21)25)15-23(27)24-20-11-13-26(14-12-20)16-18-7-3-2-4-8-18/h2-10,17,20H,11-16H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6084 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -3.97017	SlogP: 2.71007	Reactive groups: 0

Topological Properties
Globularity: 0.156873	Sterimol/B1: 2.13657	Sterimol/B2: 4.5454	Sterimol/B3: 6.37439
Sterimol/B4: 7.03526	Sterimol/L: 15.3387

Surface and Volume Properties
Accessible surface: 654.907	Positive charged surface: 465.521	Negative charged surface: 186.828	Volume: 380.25
Hydrophobic surface: 587.189	Hydrophilic surface: 67.718

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

search links for this molecule:

Parent related molecule:

MMs00962320
CHEMDIV-ZINC04901949