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MMsINC code: MMs00881613

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C21H26N2O/c1-16-17(2)23(21-11-7-6-10-20(16)21)15-19(24)14-22-13-12-18-8-4-3-5-9-18/h3-11,19,22,24H,12-15H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0674 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.41203	SlogP: 2.69151	Reactive groups: 0

Topological Properties
Globularity: 0.0331182	Sterimol/B1: 2.5917	Sterimol/B2: 3.48508	Sterimol/B3: 4.09661
Sterimol/B4: 7.19183	Sterimol/L: 19.0717

Surface and Volume Properties
Accessible surface: 637.072	Positive charged surface: 414.155	Negative charged surface: 216.971	Volume: 350.75
Hydrophobic surface: 583.72	Hydrophilic surface: 53.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00881612
CHEMDIV-ZINC02494734