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MMsINC code: MMs00703735

Type: Ionized
Formula: C₂₅H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H26N2O2/c1-28-24-13-7-10-21(25(24)29-18-19-8-3-2-4-9-19)16-26-15-14-20-17-27-23-12-6-5-11-22(20)23/h2-13,17,26-27H,14-16,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9028 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -5.08892	SlogP: 4.59437	Reactive groups: 0

Topological Properties
Globularity: 0.0944162	Sterimol/B1: 2.39129	Sterimol/B2: 4.68995	Sterimol/B3: 5.10849
Sterimol/B4: 5.55943	Sterimol/L: 17.5244

Surface and Volume Properties
Accessible surface: 658.762	Positive charged surface: 449.304	Negative charged surface: 203.752	Volume: 401.75
Hydrophobic surface: 579.466	Hydrophilic surface: 79.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00703734
CHEMBRIDGE-ZINC02181884