MMsINC Database Search


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MMsINC code: MMs01423294

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)c1cc(n(c1C)C1CC1)C)c1ccccc1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5059 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.30302	SlogP: 2.89594	Reactive groups: 0

Topological Properties
Globularity: 0.0169025	Sterimol/B1: 2.36498	Sterimol/B2: 2.60321	Sterimol/B3: 3.38846
Sterimol/B4: 7.36247	Sterimol/L: 16.7838

Surface and Volume Properties
Accessible surface: 570.245	Positive charged surface: 358.484	Negative charged surface: 211.76	Volume: 309.25
Hydrophobic surface: 411.32	Hydrophilic surface: 158.925

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.