MMsINC Database Search


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MMsINC code: MMs02764573

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cc(cc2)C)-c1ncccc1

InChI:

InChI=1/C22H18N4O/c1-15-8-9-19-17(12-15)18(13-21(26-19)20-7-3-5-11-24-20)22(27)25-14-16-6-2-4-10-23-16/h2-13H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.285 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.36199	SlogP: 4.19662	Reactive groups: 0

Topological Properties
Globularity: 0.0372465	Sterimol/B1: 2.08448	Sterimol/B2: 3.55778	Sterimol/B3: 3.85757
Sterimol/B4: 12.3662	Sterimol/L: 16.2284

Surface and Volume Properties
Accessible surface: 644.298	Positive charged surface: 403.822	Negative charged surface: 235.166	Volume: 345.375
Hydrophobic surface: 562.3	Hydrophilic surface: 81.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.