MMsINC Database Search


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MMsINC code: MMs00100638

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)C(N1C(=O)c2c(cccc2)C1=O)C)C

InChI:

InChI=1/C17H20N2O4/c1-10-8-18(9-11(2)23-10)15(20)12(3)19-16(21)13-6-4-5-7-14(13)17(19)22/h4-7,10-12H,8-9H2,1-3H3/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7086 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.27442	SlogP: 1.3069	Reactive groups: 0

Topological Properties
Globularity: 0.103157	Sterimol/B1: 2.3512	Sterimol/B2: 3.1823	Sterimol/B3: 4.83127
Sterimol/B4: 7.24972	Sterimol/L: 15.4114

Surface and Volume Properties
Accessible surface: 553.761	Positive charged surface: 348.276	Negative charged surface: 205.485	Volume: 298.25
Hydrophobic surface: 398.898	Hydrophilic surface: 154.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.