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MMsINC code: MMs01843947

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O\1c2c(ccc(O)c2CN(Cc2ccccc2)C)C(=O)/C/1=C\c1ccccc1OC

InChI:

InChI=1/C25H23NO4/c1-26(15-17-8-4-3-5-9-17)16-20-21(27)13-12-19-24(28)23(30-25(19)20)14-18-10-6-7-11-22(18)29-2/h3-14,27H,15-16H2,1-2H3/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.553 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.87627	SlogP: 5.1818	Reactive groups: 1

Topological Properties
Globularity: 0.0787197	Sterimol/B1: 3.12232	Sterimol/B2: 4.18427	Sterimol/B3: 5.3161
Sterimol/B4: 7.28801	Sterimol/L: 17.9732

Surface and Volume Properties
Accessible surface: 663.897	Positive charged surface: 424.069	Negative charged surface: 239.828	Volume: 392.5
Hydrophobic surface: 562.521	Hydrophilic surface: 101.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01843949
IBS-ZINC02363539