MMsINC Database Search


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MMsINC code: MMs01058877

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CCCCC1C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H22N4O/c1-14-5-2-3-6-17(14)23-20(25)15-8-10-16(11-9-15)24-13-22-18-7-4-12-21-19(18)24/h4,7-14,17H,2-3,5-6H2,1H3,(H,23,25)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5511 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.32041	SlogP: 3.729	Reactive groups: 0

Topological Properties
Globularity: 0.0764112	Sterimol/B1: 2.32794	Sterimol/B2: 3.5936	Sterimol/B3: 5.79123
Sterimol/B4: 6.07975	Sterimol/L: 16.773

Surface and Volume Properties
Accessible surface: 593.446	Positive charged surface: 402.071	Negative charged surface: 191.376	Volume: 332.25
Hydrophobic surface: 511.209	Hydrophilic surface: 82.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.