MMsINC Database Search


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MMsINC code: MMs03264321

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

Oc1nc(nc2c1cccc2)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H20N4O/c24-18-16-8-4-5-9-17(16)20-19(21-18)23-12-10-22(11-13-23)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.697 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.42751	SlogP: 2.924	Reactive groups: 0

Topological Properties
Globularity: 0.0691059	Sterimol/B1: 2.87309	Sterimol/B2: 2.91448	Sterimol/B3: 4.96524
Sterimol/B4: 6.08791	Sterimol/L: 17.1081

Surface and Volume Properties
Accessible surface: 582.484	Positive charged surface: 390.223	Negative charged surface: 186.691	Volume: 315
Hydrophobic surface: 478.289	Hydrophilic surface: 104.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03264322
PUBCHEM-ZINC05421441