MMsINC Database Search


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MMsINC code: MMs00752081

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CCNC(=O)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C13H18N2O3/c1-18-10-9-15-13(17)12(16)14-8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8841 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.90769	SlogP: 0.10787	Reactive groups: 0

Topological Properties
Globularity: 0.0387539	Sterimol/B1: 2.41469	Sterimol/B2: 3.58347	Sterimol/B3: 3.6207
Sterimol/B4: 5.56455	Sterimol/L: 18.1401

Surface and Volume Properties
Accessible surface: 529.395	Positive charged surface: 379.14	Negative charged surface: 150.255	Volume: 250
Hydrophobic surface: 417.505	Hydrophilic surface: 111.89

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.