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MMsINC code: MMs00227109

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C(N1CCCc2c1cccc2)Cn1nc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N4O/c30-23(28-17-9-15-19-10-7-8-16-22(19)28)18-29-25(21-13-5-2-6-14-21)26-24(27-29)20-11-3-1-4-12-20/h1-8,10-14,16H,9,15,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.628 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.52479	SlogP: 4.85787	Reactive groups: 0

Topological Properties
Globularity: 0.130061	Sterimol/B1: 3.1544	Sterimol/B2: 4.93311	Sterimol/B3: 5.08161
Sterimol/B4: 9.98621	Sterimol/L: 17.2397

Surface and Volume Properties
Accessible surface: 680.172	Positive charged surface: 401.27	Negative charged surface: 278.902	Volume: 390.125
Hydrophobic surface: 639.505	Hydrophilic surface: 40.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.