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MMsINC code: MMs01839411

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

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

InChI:

InChI=1/C20H24N4O3/c1-27-17-7-5-16(6-8-17)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)=126.74 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -2.35738	SlogP: 1.278	Reactive groups: 0

Topological Properties
Globularity: 0.0503374	Sterimol/B1: 2.41942	Sterimol/B2: 3.11652	Sterimol/B3: 4.57464
Sterimol/B4: 8.59075	Sterimol/L: 20.46

Surface and Volume Properties
Accessible surface: 665.504	Positive charged surface: 486.278	Negative charged surface: 179.226	Volume: 356.875
Hydrophobic surface: 556.767	Hydrophilic surface: 108.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01839412
IBS-ZINC02347869