MMsINC Database Search


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MMsINC code: MMs00105657

Type: Tautomer
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1CNc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1153 kcal/mol

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

Topological Properties
Globularity: 0.0805919	Sterimol/B1: 3.44914	Sterimol/B2: 3.89037	Sterimol/B3: 4.50846
Sterimol/B4: 6.71256	Sterimol/L: 16.7341

Surface and Volume Properties
Accessible surface: 589.746	Positive charged surface: 338.639	Negative charged surface: 251.107	Volume: 339.25
Hydrophobic surface: 538.75	Hydrophilic surface: 50.996

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:

MMs00105656
ASINEX-ZINC00274889