MMsINC Database Search


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MMsINC code: MMs01374707

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC(CCC)C)c1nc(n(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H22N4O/c1-3-10-15(2)21-20(25)18-22-19(16-11-6-4-7-12-16)24(23-18)17-13-8-5-9-14-17/h4-9,11-15H,3,10H2,1-2H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.126 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.73627	SlogP: 3.8527	Reactive groups: 0

Topological Properties
Globularity: 0.0855075	Sterimol/B1: 2.54431	Sterimol/B2: 4.6354	Sterimol/B3: 5.98836
Sterimol/B4: 6.7888	Sterimol/L: 16.6527

Surface and Volume Properties
Accessible surface: 629.784	Positive charged surface: 386.372	Negative charged surface: 243.412	Volume: 337.5
Hydrophobic surface: 514.798	Hydrophilic surface: 114.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.