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MMsINC code: MMs02331520

Type: Ionized
Formula: C₂₃H₂₆NO₃+

SMILES:

O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C[NH2+]CCO

InChI:

InChI=1/C23H25NO3/c25-14-13-24-16-21-11-12-22(26-17-19-7-3-1-4-8-19)23(15-21)27-18-20-9-5-2-6-10-20/h1-12,15,24-25H,13-14,16-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9803 kcal/mol

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -4.53501	SlogP: 3.6995	Reactive groups: 0

Topological Properties
Globularity: 0.0875239	Sterimol/B1: 2.79751	Sterimol/B2: 3.60041	Sterimol/B3: 5.03717
Sterimol/B4: 9.06059	Sterimol/L: 17.7475

Surface and Volume Properties
Accessible surface: 706.543	Positive charged surface: 481.889	Negative charged surface: 224.654	Volume: 378.75
Hydrophobic surface: 619.887	Hydrophilic surface: 86.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02331519
NCID-ZINC01702149