MMsINC Database Search


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MMsINC code: MMs02284767

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

Oc1cc(ccc1O)CC1NC(=O)C2N(CCC2)C1=O

InChI:

InChI=1/C14H16N2O4/c17-11-4-3-8(7-12(11)18)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,15,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.339 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.63638	SlogP: 0.12967	Reactive groups: 0

Topological Properties
Globularity: 0.062705	Sterimol/B1: 2.43337	Sterimol/B2: 3.46228	Sterimol/B3: 4.44464
Sterimol/B4: 4.99998	Sterimol/L: 15.1324

Surface and Volume Properties
Accessible surface: 484.838	Positive charged surface: 323.349	Negative charged surface: 161.488	Volume: 249.375
Hydrophobic surface: 304.498	Hydrophilic surface: 180.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.