MMsINC Database Search


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MMsINC code: MMs00571794

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1C(C)(C(O)(N(CCc2ccccc2)C1=O)C)c1cccnc1

InChI:

InChI=1/C18H20N2O3/c1-17(15-9-6-11-19-13-15)18(2,22)20(16(21)23-17)12-10-14-7-4-3-5-8-14/h3-9,11,13,22H,10,12H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5347 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.72975	SlogP: 3.01167	Reactive groups: 0

Topological Properties
Globularity: 0.107733	Sterimol/B1: 2.14492	Sterimol/B2: 2.77376	Sterimol/B3: 5.53352
Sterimol/B4: 5.54757	Sterimol/L: 16.6255

Surface and Volume Properties
Accessible surface: 536.443	Positive charged surface: 326.482	Negative charged surface: 209.961	Volume: 303.25
Hydrophobic surface: 416.122	Hydrophilic surface: 120.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.