MMsINC Database Search


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MMsINC code: MMs01950604

Type: Tautomer
Formula: C₂₃H₂₁N₃

SMILES:

n12c3c(nc1NC(CC2c1cc(ccc1)C)c1ccccc1)cccc3

InChI:

InChI=1/C23H21N3/c1-16-8-7-11-18(14-16)22-15-20(17-9-3-2-4-10-17)25-23-24-19-12-5-6-13-21(19)26(22)23/h2-14,20,22H,15H2,1H3,(H,24,25)/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7521 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -6.45712	SlogP: 5.68202	Reactive groups: 0

Topological Properties
Globularity: 0.282248	Sterimol/B1: 2.54403	Sterimol/B2: 2.99284	Sterimol/B3: 5.61332
Sterimol/B4: 9.74963	Sterimol/L: 13.3046

Surface and Volume Properties
Accessible surface: 585.803	Positive charged surface: 348.605	Negative charged surface: 237.198	Volume: 342.625
Hydrophobic surface: 526.453	Hydrophilic surface: 59.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01950603
IBS-ZINC05460550