MMsINC Database Search


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MMsINC code: MMs02011239

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C15H18N2O3/c1-10-13(14(18)15(19)16-8-9-20-3)11-6-4-5-7-12(11)17(10)2/h4-7H,8-9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.38 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.5023	SlogP: 1.79122	Reactive groups: 0

Topological Properties
Globularity: 0.0463632	Sterimol/B1: 2.02107	Sterimol/B2: 3.21854	Sterimol/B3: 3.71293
Sterimol/B4: 8.58071	Sterimol/L: 15.5966

Surface and Volume Properties
Accessible surface: 543.581	Positive charged surface: 374.98	Negative charged surface: 164.449	Volume: 272.125
Hydrophobic surface: 459.86	Hydrophilic surface: 83.721

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.