MMsINC Database Search


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MMsINC code: MMs01155821

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)C(=O)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H22N4O2/c1-15-5-7-16(8-6-15)24-19(20(25)23-10-12-26-13-11-23)14-17(21-24)18-4-3-9-22(18)2/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.065 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.19846	SlogP: 3.01782	Reactive groups: 0

Topological Properties
Globularity: 0.0561882	Sterimol/B1: 3.38549	Sterimol/B2: 3.44719	Sterimol/B3: 6.00728
Sterimol/B4: 8.152	Sterimol/L: 15.558

Surface and Volume Properties
Accessible surface: 604.684	Positive charged surface: 403.391	Negative charged surface: 201.293	Volume: 342
Hydrophobic surface: 530.425	Hydrophilic surface: 74.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.