MMsINC Database Search


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MMsINC code: MMs02698648

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C20H18N4O2/c1-13-18(12-21-19(22-13)15-6-4-3-5-7-15)20(26)24-17-10-8-16(9-11-17)23-14(2)25/h3-12H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.822 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.46623	SlogP: 3.66272	Reactive groups: 0

Topological Properties
Globularity: 0.00667608	Sterimol/B1: 2.17814	Sterimol/B2: 2.29604	Sterimol/B3: 2.92451
Sterimol/B4: 6.89563	Sterimol/L: 21.3277

Surface and Volume Properties
Accessible surface: 618.839	Positive charged surface: 379.328	Negative charged surface: 234.5	Volume: 333.625
Hydrophobic surface: 522.23	Hydrophilic surface: 96.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.