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MMsINC code: MMs01168482

Type: Tautomer
Formula: C₂₅H₂₈N₂O₃

SMILES:

o1c(ccc1CN(Cc1ccc(OC)cc1)Cc1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C25H28N2O3/c1-29-22-11-9-21(10-12-22)18-26(17-20-7-3-2-4-8-20)19-23-13-14-24(30-23)25(28)27-15-5-6-16-27/h2-4,7-14H,5-6,15-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.33952	SlogP: 5.5258	Reactive groups: 0

Topological Properties
Globularity: 0.312838	Sterimol/B1: 2.20626	Sterimol/B2: 3.01302	Sterimol/B3: 7.81703
Sterimol/B4: 10.2548	Sterimol/L: 15.367

Surface and Volume Properties
Accessible surface: 699.712	Positive charged surface: 487.215	Negative charged surface: 212.497	Volume: 410.375
Hydrophobic surface: 636.544	Hydrophilic surface: 63.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01168481
COMGENEX-ZINC04917969