MMsINC Database Search


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MMsINC code: MMs00376843

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)CCCC

InChI:

InChI=1/C13H18N2O3/c1-3-4-8-12(16)14-15-13(17)10-6-5-7-11(9-10)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0124 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.10545	SlogP: 1.6464	Reactive groups: 0

Topological Properties
Globularity: 0.00899297	Sterimol/B1: 2.37531	Sterimol/B2: 2.37655	Sterimol/B3: 3.66988
Sterimol/B4: 4.53668	Sterimol/L: 19.3014

Surface and Volume Properties
Accessible surface: 519.927	Positive charged surface: 359.044	Negative charged surface: 160.883	Volume: 249.125
Hydrophobic surface: 386.04	Hydrophilic surface: 133.887

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.