MMsINC Database Search


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MMsINC code: MMs01950464

Type: Tautomer
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1CNc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H21N3/c1-17-8-7-11-19(14-17)23-15-22-24-20-12-5-6-13-21(20)25(22)16-18-9-3-2-4-10-18/h2-14,23H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9985 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.33659	SlogP: 5.53792	Reactive groups: 0

Topological Properties
Globularity: 0.112189	Sterimol/B1: 2.33154	Sterimol/B2: 5.16286	Sterimol/B3: 5.49089
Sterimol/B4: 5.71978	Sterimol/L: 15.9075

Surface and Volume Properties
Accessible surface: 584.231	Positive charged surface: 335.396	Negative charged surface: 248.835	Volume: 342.375
Hydrophobic surface: 533.912	Hydrophilic surface: 50.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01950463
IBS-ZINC05459861