MMsINC Database Search


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MMsINC code: MMs01059010

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCCNC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1)C

InChI:

InChI=1/C20H24N4O2/c1-3-18-23-17-6-4-11-22-20(17)24(18)16-9-7-15(8-10-16)14-19(25)21-12-5-13-26-2/h4,6-11H,3,5,12-14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4234 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.24744	SlogP: 2.67804	Reactive groups: 0

Topological Properties
Globularity: 0.0296996	Sterimol/B1: 2.56155	Sterimol/B2: 3.20802	Sterimol/B3: 4.16327
Sterimol/B4: 9.06271	Sterimol/L: 20.8128

Surface and Volume Properties
Accessible surface: 678.068	Positive charged surface: 516.919	Negative charged surface: 161.149	Volume: 355.875
Hydrophobic surface: 568.601	Hydrophilic surface: 109.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.