MMsINC Database Search


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MMsINC code: MMs00816507

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

Oc1cc(O)ccc1\C=N/N(C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20N4O2/c1-28(25-16-19-12-13-20(29)14-23(19)30)24-26-21(17-8-4-2-5-9-17)15-22(27-24)18-10-6-3-7-11-18/h2-16,29-30H,1H3/b25-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.902 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -6.65355	SlogP: 4.6921	Reactive groups: 0

Topological Properties
Globularity: 0.241411	Sterimol/B1: 2.4456	Sterimol/B2: 2.48052	Sterimol/B3: 7.91072
Sterimol/B4: 10.0754	Sterimol/L: 14.7186

Surface and Volume Properties
Accessible surface: 618.097	Positive charged surface: 361.944	Negative charged surface: 249.01	Volume: 381.875
Hydrophobic surface: 494.367	Hydrophilic surface: 123.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.