MMsINC Database Search


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MMsINC code: MMs00104135

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1NC(CC1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C13H16N2O2/c1-8-3-4-10(7-9(8)2)14-13(17)11-5-6-12(16)15-11/h3-4,7,11H,5-6H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1631 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.93991	SlogP: 1.52054	Reactive groups: 0

Topological Properties
Globularity: 0.0332429	Sterimol/B1: 2.64744	Sterimol/B2: 3.13989	Sterimol/B3: 3.44821
Sterimol/B4: 5.16129	Sterimol/L: 14.477

Surface and Volume Properties
Accessible surface: 465.837	Positive charged surface: 294.645	Negative charged surface: 171.193	Volume: 229.5
Hydrophobic surface: 349.831	Hydrophilic surface: 116.006

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.