MMsINC Database Search


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MMsINC code: MMs00922336

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1)C

InChI:

InChI=1/C20H24N4O2/c1-26-14-6-13-21-19(25)11-10-18-23-17-9-5-12-22-20(17)24(18)15-16-7-3-2-4-8-16/h2-5,7-9,12H,6,10-11,13-15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8323 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.71116	SlogP: 2.83127	Reactive groups: 0

Topological Properties
Globularity: 0.0400124	Sterimol/B1: 3.07604	Sterimol/B2: 4.25721	Sterimol/B3: 5.73718
Sterimol/B4: 6.24281	Sterimol/L: 19.3883

Surface and Volume Properties
Accessible surface: 665.676	Positive charged surface: 487.692	Negative charged surface: 177.985	Volume: 356.125
Hydrophobic surface: 571.308	Hydrophilic surface: 94.368

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.