MMsINC Database Search


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MMsINC code: MMs02738579

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)C)cc1)c1ccncc1

InChI:

InChI=1/C18H20N4O2/c1-14(23)21-10-12-22(13-11-21)17-4-2-16(3-5-17)20-18(24)15-6-8-19-9-7-15/h2-9H,10-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.307 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.24692	SlogP: 2.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0261707	Sterimol/B1: 2.45687	Sterimol/B2: 3.37214	Sterimol/B3: 4.34129
Sterimol/B4: 4.52061	Sterimol/L: 19.4006

Surface and Volume Properties
Accessible surface: 582.478	Positive charged surface: 402.624	Negative charged surface: 179.854	Volume: 314.875
Hydrophobic surface: 478.117	Hydrophilic surface: 104.361

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.