MMsINC Database Search


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MMsINC code: MMs00088758

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(CCC1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-11(12-6-3-2-4-7-12)15-13(17)10-16-9-5-8-14(16)18/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8633 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.15733	SlogP: 1.5817	Reactive groups: 0

Topological Properties
Globularity: 0.0977108	Sterimol/B1: 2.02233	Sterimol/B2: 3.44841	Sterimol/B3: 3.90252
Sterimol/B4: 5.95854	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 505.621	Positive charged surface: 328.994	Negative charged surface: 176.628	Volume: 249.75
Hydrophobic surface: 410.463	Hydrophilic surface: 95.158

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.