MMsINC Database Search


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MMsINC code: MMs01025683

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H18N4O2/c1-14(15-7-3-2-4-8-15)22-18(25)13-24-19-16(9-5-11-21-19)23-12-6-10-17(23)20(24)26/h2-12,14H,13H2,1H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4119 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.23819	SlogP: 2.8054	Reactive groups: 0

Topological Properties
Globularity: 0.0640607	Sterimol/B1: 2.7038	Sterimol/B2: 2.7607	Sterimol/B3: 4.78601
Sterimol/B4: 7.96959	Sterimol/L: 17.4141

Surface and Volume Properties
Accessible surface: 606.814	Positive charged surface: 346.519	Negative charged surface: 260.295	Volume: 332.875
Hydrophobic surface: 484.215	Hydrophilic surface: 122.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.