MMsINC Database Search


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MMsINC code: MMs01812049

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)CCNC(=O)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N4O2/c1-16-5-7-17(8-6-16)20(26)24-14-12-23(13-15-24)11-10-22-19(25)18-4-2-3-9-21-18/h2-9H,10-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.131 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.78092	SlogP: 1.57782	Reactive groups: 0

Topological Properties
Globularity: 0.0411415	Sterimol/B1: 2.25434	Sterimol/B2: 3.23036	Sterimol/B3: 3.7552
Sterimol/B4: 8.29575	Sterimol/L: 20.303

Surface and Volume Properties
Accessible surface: 649.567	Positive charged surface: 449.259	Negative charged surface: 200.308	Volume: 350.5
Hydrophobic surface: 549.519	Hydrophilic surface: 100.048

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

MMs01812050
IBS-ZINC02236993