MMsINC Database Search


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MMsINC code: MMs00816516

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O(C)c1cccc(\C=N/N(C)c2nc(cc(n2)-c2ccccc2)-c2ccccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.375 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -7.06588	SlogP: 4.9951	Reactive groups: 0

Topological Properties
Globularity: 0.32687	Sterimol/B1: 2.46728	Sterimol/B2: 2.47424	Sterimol/B3: 7.74418
Sterimol/B4: 10.1409	Sterimol/L: 14.4772

Surface and Volume Properties
Accessible surface: 644.25	Positive charged surface: 404.6	Negative charged surface: 232.507	Volume: 401.75
Hydrophobic surface: 566.45	Hydrophilic surface: 77.8

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.