MMsINC Database Search


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MMsINC code: MMs03653586

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(Cn1nc(cc1)C(=O)Nc1nc(cc(c1)C)C)c1ccc(cc1C)C

InChI:

InChI=1/C20H22N4O2/c1-13-5-6-18(15(3)9-13)26-12-24-8-7-17(23-24)20(25)22-19-11-14(2)10-16(4)21-19/h5-11H,12H2,1-4H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2073 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.86288	SlogP: 4.06698	Reactive groups: 0

Topological Properties
Globularity: 0.00528867	Sterimol/B1: 2.51045	Sterimol/B2: 2.61426	Sterimol/B3: 3.32495
Sterimol/B4: 6.73616	Sterimol/L: 20.4237

Surface and Volume Properties
Accessible surface: 661.704	Positive charged surface: 411.412	Negative charged surface: 250.292	Volume: 350.25
Hydrophobic surface: 555.507	Hydrophilic surface: 106.197

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.