MMsINC Database Search


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MMsINC code: MMs01289608

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(NCC(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c17-13(16-12-8-4-5-9-12)10-15-14(18)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7731 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.6595	SlogP: 1.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0349159	Sterimol/B1: 3.26684	Sterimol/B2: 3.38034	Sterimol/B3: 3.59047
Sterimol/B4: 4.96698	Sterimol/L: 16.5586

Surface and Volume Properties
Accessible surface: 505.999	Positive charged surface: 326.749	Negative charged surface: 179.251	Volume: 249.875
Hydrophobic surface: 417.325	Hydrophilic surface: 88.674

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.