MMsINC Database Search


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MMsINC code: MMs00499804

Type: Tautomer
Formula: C₂₀H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)CC(Nc1nc2c(cc1)cccc2)C

InChI:

InChI=1/C20H19N3/c1-14(12-16-13-21-19-9-5-3-7-17(16)19)22-20-11-10-15-6-2-4-8-18(15)23-20/h2-11,13-14,21H,12H2,1H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.369 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -4.52762	SlogP: 4.75917	Reactive groups: 0

Topological Properties
Globularity: 0.185604	Sterimol/B1: 2.06906	Sterimol/B2: 3.9741	Sterimol/B3: 4.8121
Sterimol/B4: 8.42583	Sterimol/L: 14.7683

Surface and Volume Properties
Accessible surface: 563.97	Positive charged surface: 332.254	Negative charged surface: 222.38	Volume: 309
Hydrophobic surface: 466.465	Hydrophilic surface: 97.505

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

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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Parent related molecule:

MMs00499803
CHEMBLOCK-ZINC00112921