MMsINC Database Search


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MMsINC code: MMs01026111

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NC1CCCCC1

InChI:

InChI=1/C20H24N4O2/c25-18(22-15-7-2-1-3-8-15)11-6-14-24-19-16(9-4-12-21-19)23-13-5-10-17(23)20(24)26/h4-5,9-10,12-13,15H,1-3,6-8,11,14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8252 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.69791	SlogP: 3.0616	Reactive groups: 0

Topological Properties
Globularity: 0.0514454	Sterimol/B1: 2.64155	Sterimol/B2: 2.78149	Sterimol/B3: 4.79686
Sterimol/B4: 8.28175	Sterimol/L: 18.2091

Surface and Volume Properties
Accessible surface: 634.344	Positive charged surface: 434.338	Negative charged surface: 200.005	Volume: 348.25
Hydrophobic surface: 524.155	Hydrophilic surface: 110.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.