MMsINC Database Search


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MMsINC code: MMs01385922

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

Oc1ccccc1N1CCN(CC1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H20N4O2/c24-17-8-4-3-7-16(17)23-11-9-22(10-12-23)13-18-20-15-6-2-1-5-14(15)19(25)21-18/h1-8,24H,9-13H2,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.708 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.59798	SlogP: 1.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0531841	Sterimol/B1: 3.08558	Sterimol/B2: 3.47901	Sterimol/B3: 3.53981
Sterimol/B4: 6.84821	Sterimol/L: 16.5619

Surface and Volume Properties
Accessible surface: 582.182	Positive charged surface: 386.272	Negative charged surface: 195.91	Volume: 322.125
Hydrophobic surface: 447.562	Hydrophilic surface: 134.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01385923
ENAMINE-ZINC03345365