MMsINC Database Search


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MMsINC code: MMs00149187

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1ccccc1)Nc1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H20N4O/c1-17-12-14-18(15-13-17)21-16-22(27(26-21)20-10-6-3-7-11-20)25-23(28)24-19-8-4-2-5-9-19/h2-16H,1H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.038 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.58632	SlogP: 5.49172	Reactive groups: 0

Topological Properties
Globularity: 0.0228287	Sterimol/B1: 2.80985	Sterimol/B2: 2.93162	Sterimol/B3: 3.09455
Sterimol/B4: 11.6364	Sterimol/L: 17.5388

Surface and Volume Properties
Accessible surface: 671.263	Positive charged surface: 365.682	Negative charged surface: 305.58	Volume: 365.125
Hydrophobic surface: 609.046	Hydrophilic surface: 62.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.