MMsINC Database Search


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MMsINC code: MMs02216033

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NC(CC(C)C)C(=O)N)c1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-9(2)8-11(12(14)16)15-13(17)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,14,16)(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9446 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.36899	SlogP: 1.3164	Reactive groups: 0

Topological Properties
Globularity: 0.134905	Sterimol/B1: 2.03011	Sterimol/B2: 3.6948	Sterimol/B3: 5.02683
Sterimol/B4: 6.24983	Sterimol/L: 13.1659

Surface and Volume Properties
Accessible surface: 475.261	Positive charged surface: 286.978	Negative charged surface: 188.283	Volume: 239.75
Hydrophobic surface: 314.117	Hydrophilic surface: 161.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.