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MMsINC code: MMs01831560

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1cc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C22H18N4O/c27-22(26-24-13-15-12-23-19-7-3-1-5-16(15)19)18-11-21(14-9-10-14)25-20-8-4-2-6-17(18)20/h1-8,11-14,23H,9-10H2,(H,26,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.045 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.03148	SlogP: 4.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0086195	Sterimol/B1: 2.70246	Sterimol/B2: 3.27184	Sterimol/B3: 4.2774
Sterimol/B4: 7.97988	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 631.516	Positive charged surface: 353.136	Negative charged surface: 267.956	Volume: 348
Hydrophobic surface: 460.627	Hydrophilic surface: 170.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.