MMsINC Database Search


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MMsINC code: MMs01159373

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

o1nc(nc1C1N(CCC1)C(=O)CCC(OCC)=O)-c1ccccc1

InChI:

InChI=1/C18H21N3O4/c1-2-24-16(23)11-10-15(22)21-12-6-9-14(21)18-19-17(20-25-18)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3779 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.27547	SlogP: 2.8389	Reactive groups: 1

Topological Properties
Globularity: 0.0448475	Sterimol/B1: 2.1391	Sterimol/B2: 3.49877	Sterimol/B3: 3.62552
Sterimol/B4: 9.97129	Sterimol/L: 18.3294

Surface and Volume Properties
Accessible surface: 637.181	Positive charged surface: 418.262	Negative charged surface: 218.919	Volume: 327.75
Hydrophobic surface: 513.449	Hydrophilic surface: 123.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.