MMsINC Database Search


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MMsINC code: MMs00498337

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C1c2c(nn(c2-c2cccnc2)-c2ccccc2)CC(C)C1C

InChI:

InChI=1/C20H19N3O/c1-13-11-17-18(20(24)14(13)2)19(15-7-6-10-21-12-15)23(22-17)16-8-4-3-5-9-16/h3-10,12-14H,11H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.376 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.11821	SlogP: 3.94527	Reactive groups: 0

Topological Properties
Globularity: 0.0750579	Sterimol/B1: 2.65564	Sterimol/B2: 4.00818	Sterimol/B3: 4.53985
Sterimol/B4: 7.05996	Sterimol/L: 14.5484

Surface and Volume Properties
Accessible surface: 542.535	Positive charged surface: 347.288	Negative charged surface: 195.247	Volume: 311
Hydrophobic surface: 445.506	Hydrophilic surface: 97.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.