MMsINC Database Search


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MMsINC code: MMs00800928

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1O)\C=N\N=C(\Nc1ccc(cc1)C)/c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.004 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -6.36059	SlogP: 5.15022	Reactive groups: 0

Topological Properties
Globularity: 0.0297308	Sterimol/B1: 2.23262	Sterimol/B2: 2.39448	Sterimol/B3: 4.27167
Sterimol/B4: 9.81149	Sterimol/L: 19.0707

Surface and Volume Properties
Accessible surface: 711.307	Positive charged surface: 450.916	Negative charged surface: 254.874	Volume: 401.5
Hydrophobic surface: 593.984	Hydrophilic surface: 117.323

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.