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MMsINC code: MMs01176914

Type: Tautomer
Formula: C₂₅H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ccccc1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C25H21N3O3/c29-25(20-9-5-2-6-10-20)28(15-18-11-12-22-23(13-18)31-17-30-22)16-21-14-26-24(27-21)19-7-3-1-4-8-19/h1-14H,15-17H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.972 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -6.35872	SlogP: 5.1808	Reactive groups: 0

Topological Properties
Globularity: 0.075238	Sterimol/B1: 3.69947	Sterimol/B2: 3.93009	Sterimol/B3: 7.41068
Sterimol/B4: 7.66918	Sterimol/L: 16.412

Surface and Volume Properties
Accessible surface: 675.828	Positive charged surface: 394.327	Negative charged surface: 281.501	Volume: 392
Hydrophobic surface: 542.267	Hydrophilic surface: 133.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Parent related molecule:

MMs01176913
COMGENEX-ZINC06663783