MMsINC Database Search


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MMsINC code: MMs02614187

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(CCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7451 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.09381	SlogP: 3.57232	Reactive groups: 0

Topological Properties
Globularity: 0.0114021	Sterimol/B1: 2.03553	Sterimol/B2: 2.68482	Sterimol/B3: 3.32545
Sterimol/B4: 8.71268	Sterimol/L: 19.5535

Surface and Volume Properties
Accessible surface: 616.224	Positive charged surface: 426.585	Negative charged surface: 173.426	Volume: 322
Hydrophobic surface: 525.011	Hydrophilic surface: 91.213

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: no related molecules available.