MMsINC Database Search


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MMsINC code: MMs02729407

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N(CCC(=O)Nc1cc(C)c(cc1)C)C1CC1)c1ncc(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.591 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.75362	SlogP: 3.03526	Reactive groups: 0

Topological Properties
Globularity: 0.065439	Sterimol/B1: 2.67906	Sterimol/B2: 4.61961	Sterimol/B3: 4.65908
Sterimol/B4: 7.92483	Sterimol/L: 16.3119

Surface and Volume Properties
Accessible surface: 641.238	Positive charged surface: 439.656	Negative charged surface: 201.582	Volume: 350.625
Hydrophobic surface: 531.04	Hydrophilic surface: 110.198

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.