MMsINC Database Search


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MMsINC code: MMs00984002

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2C)c1C)CC

InChI:

InChI=1/C17H20N2O3/c1-5-22-17(21)15-11(3)14(12(4)18-15)16(20)19-13-9-7-6-8-10(13)2/h6-9,18H,5H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6227 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.29428	SlogP: 3.36896	Reactive groups: 0

Topological Properties
Globularity: 0.0677514	Sterimol/B1: 3.82175	Sterimol/B2: 4.45465	Sterimol/B3: 4.54162
Sterimol/B4: 4.74216	Sterimol/L: 18.2194

Surface and Volume Properties
Accessible surface: 577.14	Positive charged surface: 358.548	Negative charged surface: 218.593	Volume: 299.75
Hydrophobic surface: 460.912	Hydrophilic surface: 116.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.