MMsINC Database Search


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MMsINC code: MMs03720061

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCNc12)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.188 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.0586	SlogP: 3.22474	Reactive groups: 0

Topological Properties
Globularity: 0.122824	Sterimol/B1: 2.448	Sterimol/B2: 2.9525	Sterimol/B3: 4.7886
Sterimol/B4: 10.477	Sterimol/L: 14.1287

Surface and Volume Properties
Accessible surface: 582.045	Positive charged surface: 419.099	Negative charged surface: 162.945	Volume: 319.875
Hydrophobic surface: 519.234	Hydrophilic surface: 62.811

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.