MMsINC Database Search


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MMsINC code: MMs00432457

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N4O2/c1-30-23-14-13-18(15-24(23)31-2)17-26-29-25-27-21(19-9-5-3-6-10-19)16-22(28-25)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,27,28,29)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.733 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -7.40263	SlogP: 5.2738	Reactive groups: 0

Topological Properties
Globularity: 0.00244517	Sterimol/B1: 2.37392	Sterimol/B2: 2.38831	Sterimol/B3: 5.71234
Sterimol/B4: 8.41355	Sterimol/L: 19.4801

Surface and Volume Properties
Accessible surface: 739.223	Positive charged surface: 463.544	Negative charged surface: 264.026	Volume: 407.25
Hydrophobic surface: 632.67	Hydrophilic surface: 106.553

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

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Ions/Tautomers related molecules: no related molecules available.