MMsINC Database Search


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MMsINC code: MMs00572701

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(CC)c1ccccc1CNC(=O)NCCC

InChI:

InChI=1/C13H20N2O2/c1-3-9-14-13(16)15-10-11-7-5-6-8-12(11)17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.391842 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.2788	SlogP: 2.5609	Reactive groups: 1

Topological Properties
Globularity: 0.0626546	Sterimol/B1: 2.67923	Sterimol/B2: 4.01394	Sterimol/B3: 5.39231
Sterimol/B4: 5.58765	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 517.17	Positive charged surface: 373.551	Negative charged surface: 143.619	Volume: 249.125
Hydrophobic surface: 398.169	Hydrophilic surface: 119.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.