MMsINC Database Search


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MMsINC code: MMs01934802

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc2n(C=CC=C2)c1Nc1ccc(cc1C)C

InChI:

InChI=1/C23H20N4/c1-15-10-11-19(16(2)13-15)25-23-22(26-21-9-5-6-12-27(21)23)18-14-24-20-8-4-3-7-17(18)20/h3-14,24-25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.028 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -5.86677	SlogP: 5.88934	Reactive groups: 0

Topological Properties
Globularity: 0.111848	Sterimol/B1: 2.50496	Sterimol/B2: 3.24356	Sterimol/B3: 5.96034
Sterimol/B4: 9.03582	Sterimol/L: 16.3365

Surface and Volume Properties
Accessible surface: 613.103	Positive charged surface: 340.502	Negative charged surface: 261.414	Volume: 354.5
Hydrophobic surface: 550.901	Hydrophilic surface: 62.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.