MMsINC Database Search


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MMsINC code: MMs02011240

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CCCNC(=O)C(=O)c1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C16H20N2O3/c1-11-14(12-7-4-5-8-13(12)18(11)2)15(19)16(20)17-9-6-10-21-3/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4956 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.70407	SlogP: 2.18132	Reactive groups: 0

Topological Properties
Globularity: 0.0358185	Sterimol/B1: 2.09172	Sterimol/B2: 3.52337	Sterimol/B3: 3.74841
Sterimol/B4: 8.55057	Sterimol/L: 17.6952

Surface and Volume Properties
Accessible surface: 577.363	Positive charged surface: 401.636	Negative charged surface: 171.575	Volume: 290.125
Hydrophobic surface: 489.29	Hydrophilic surface: 88.073

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.