MMsINC Database Search


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MMsINC code: MMs00280781

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6646 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.48636	SlogP: 1.33252	Reactive groups: 0

Topological Properties
Globularity: 0.0864851	Sterimol/B1: 2.96243	Sterimol/B2: 3.16951	Sterimol/B3: 3.54027
Sterimol/B4: 5.83928	Sterimol/L: 14.2717

Surface and Volume Properties
Accessible surface: 473.815	Positive charged surface: 313.993	Negative charged surface: 159.821	Volume: 244.125
Hydrophobic surface: 340.555	Hydrophilic surface: 133.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.