MMsINC Database Search


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MMsINC code: MMs01190381

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCc1ncccc1)c1cnn(Cc2ccccc2)c1CC

InChI:

InChI=1/C19H20N4O/c1-2-18-17(19(24)21-12-16-10-6-7-11-20-16)13-22-23(18)14-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2757 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.8068	SlogP: 3.35157	Reactive groups: 0

Topological Properties
Globularity: 0.0822856	Sterimol/B1: 2.26677	Sterimol/B2: 3.85441	Sterimol/B3: 4.15174
Sterimol/B4: 8.47428	Sterimol/L: 17.093

Surface and Volume Properties
Accessible surface: 600.471	Positive charged surface: 395.176	Negative charged surface: 205.295	Volume: 321.25
Hydrophobic surface: 504.773	Hydrophilic surface: 95.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.