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MMsINC code: MMs00359808

Type: Ionized
Formula: C₂₄H₂₈NO₂+

SMILES:

O(C)c1c(C)c(OC)ccc1C[NH2+]C(Cc1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2105 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -4.95949	SlogP: 4.42149	Reactive groups: 0

Topological Properties
Globularity: 0.119046	Sterimol/B1: 3.39714	Sterimol/B2: 4.31719	Sterimol/B3: 5.84326
Sterimol/B4: 7.85346	Sterimol/L: 15.3308

Surface and Volume Properties
Accessible surface: 647.071	Positive charged surface: 453.421	Negative charged surface: 193.649	Volume: 388.875
Hydrophobic surface: 634.609	Hydrophilic surface: 12.462

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:

MMs00359807
ASINEX-ZINC04685538