MMsINC Database Search


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MMsINC code: MMs01746925

Type: Tautomer
Formula: C₂₀H₁₉N₃

SMILES:

n1c2c(n(CC)c1NCc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C20H19N3/c1-2-23-19-13-6-5-12-18(19)22-20(23)21-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1428 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -6.06978	SlogP: 5.3543	Reactive groups: 0

Topological Properties
Globularity: 0.117426	Sterimol/B1: 2.24728	Sterimol/B2: 2.85324	Sterimol/B3: 5.11758
Sterimol/B4: 7.07703	Sterimol/L: 16.0135

Surface and Volume Properties
Accessible surface: 564.707	Positive charged surface: 334.129	Negative charged surface: 220.538	Volume: 311.875
Hydrophobic surface: 504.445	Hydrophilic surface: 60.262

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:

MMs01746924
IBS-ZINC00527682