MMsINC Database Search


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MMsINC code: MMs03106737

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1ncnc(NCc2ccccc2)c1

InChI:

InChI=1/C20H20N4O/c1-24(2)20(25)17-10-8-16(9-11-17)18-12-19(23-14-22-18)21-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1216 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.59868	SlogP: 3.7239	Reactive groups: 0

Topological Properties
Globularity: 0.0344304	Sterimol/B1: 2.57362	Sterimol/B2: 3.58234	Sterimol/B3: 3.6129
Sterimol/B4: 8.45551	Sterimol/L: 18.8087

Surface and Volume Properties
Accessible surface: 616.57	Positive charged surface: 413.875	Negative charged surface: 196.953	Volume: 332.25
Hydrophobic surface: 488.57	Hydrophilic surface: 128

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.