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MMsINC code: MMs00776722

Type: Ionized
Formula: C₂₄H₂₈NO₂+

SMILES:

O(CC)c1cc(ccc1OC)C[NH2+]C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27NO2/c1-3-27-24-17-20(14-15-23(24)26-2)18-25-22(21-12-8-5-9-13-21)16-19-10-6-4-7-11-19/h4-15,17,22,25H,3,16,18H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.712 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -5.12623	SlogP: 4.50317	Reactive groups: 0

Topological Properties
Globularity: 0.131297	Sterimol/B1: 2.70289	Sterimol/B2: 4.79687	Sterimol/B3: 5.31949
Sterimol/B4: 9.56173	Sterimol/L: 14.1815

Surface and Volume Properties
Accessible surface: 704.212	Positive charged surface: 483.003	Negative charged surface: 221.209	Volume: 390
Hydrophobic surface: 661.92	Hydrophilic surface: 42.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00776721
CHEMBRIDGE-ZINC04685489