MMsINC Database Search


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MMsINC code: MMs02665233

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1cc(ccc1)CNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C20H18N4O2/c25-19(17-6-2-8-21-13-17)23-11-15-4-1-5-16(10-15)12-24-20(26)18-7-3-9-22-14-18/h1-10,13-14H,11-12H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2215 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.69666	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0692718	Sterimol/B1: 2.097	Sterimol/B2: 2.42782	Sterimol/B3: 5.03094
Sterimol/B4: 9.51354	Sterimol/L: 16.8813

Surface and Volume Properties
Accessible surface: 639.719	Positive charged surface: 424.439	Negative charged surface: 215.28	Volume: 334
Hydrophobic surface: 513.54	Hydrophilic surface: 126.179

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.