MMsINC Database Search


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MMsINC code: MMs00890646

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)NC(C)c1ccccc1)C=CC=C2

InChI:

InChI=1/C20H18N4O2/c1-13(14-8-4-3-5-9-14)21-19(25)16-12-15-18(23(16)2)22-17-10-6-7-11-24(17)20(15)26/h3-13H,1-2H3,(H,21,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8628 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.05534	SlogP: 3.5401	Reactive groups: 0

Topological Properties
Globularity: 0.036874	Sterimol/B1: 2.11859	Sterimol/B2: 3.82863	Sterimol/B3: 5.12746
Sterimol/B4: 6.28445	Sterimol/L: 18.3452

Surface and Volume Properties
Accessible surface: 603.484	Positive charged surface: 342.657	Negative charged surface: 260.827	Volume: 332.875
Hydrophobic surface: 497.086	Hydrophilic surface: 106.398

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.