MMsINC Database Search


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MMsINC code: MMs00743882

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CCNC(=O)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C13H18N2O3/c1-10-3-5-11(6-4-10)9-15-13(17)12(16)14-7-8-18-2/h3-6H,7-9H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0671 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.32014	SlogP: 0.64022	Reactive groups: 0

Topological Properties
Globularity: 0.0417207	Sterimol/B1: 2.85324	Sterimol/B2: 3.16643	Sterimol/B3: 4.21164
Sterimol/B4: 4.30892	Sterimol/L: 18.3727

Surface and Volume Properties
Accessible surface: 535.718	Positive charged surface: 380.004	Negative charged surface: 155.714	Volume: 252.375
Hydrophobic surface: 419.944	Hydrophilic surface: 115.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.