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MMsINC code: MMs02752996

Type: Ionized
Formula: C₂₅H₂₈NO₃+

SMILES:

O(Cc1ccc(cc1)C(OCC[NH+]1CCCCC1)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H27NO3/c27-25(28-17-16-26-14-4-1-5-15-26)22-10-8-20(9-11-22)19-29-24-13-12-21-6-2-3-7-23(21)18-24/h2-3,6-13,18H,1,4-5,14-17,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.913 kcal/mol

Physical Properties
Molecular Weight: 390.503 g/mol	logS: -6.09042	SlogP: 3.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0556695	Sterimol/B1: 3.76486	Sterimol/B2: 3.99147	Sterimol/B3: 4.40064
Sterimol/B4: 6.39732	Sterimol/L: 20.9254

Surface and Volume Properties
Accessible surface: 721.249	Positive charged surface: 484.036	Negative charged surface: 227.918	Volume: 402.75
Hydrophobic surface: 661.05	Hydrophilic surface: 60.199

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

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Parent related molecule:

MMs02752995
PUBCHEM-ZINC00998824