MMsINC Database Search


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MMsINC code: MMs02627411

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-11(12-5-3-2-4-6-12)14-13(16)15-7-9-17-10-8-15/h2-6,11H,7-10H2,1H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5529 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.88493	SlogP: 1.8849	Reactive groups: 0

Topological Properties
Globularity: 0.0936518	Sterimol/B1: 2.12027	Sterimol/B2: 2.21731	Sterimol/B3: 5.11645
Sterimol/B4: 6.01274	Sterimol/L: 14.1156

Surface and Volume Properties
Accessible surface: 472.566	Positive charged surface: 333.603	Negative charged surface: 138.962	Volume: 238.875
Hydrophobic surface: 410.035	Hydrophilic surface: 62.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.