MMsINC Database Search


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MMsINC code: MMs00853297

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C15H22N2O2/c1-9-6-5-7-17(8-9)15(19)14-10(2)13(12(4)18)11(3)16-14/h9,16H,5-8H2,1-4H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5365 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.76321	SlogP: 2.70624	Reactive groups: 0

Topological Properties
Globularity: 0.108546	Sterimol/B1: 1.99965	Sterimol/B2: 4.17427	Sterimol/B3: 4.27878
Sterimol/B4: 7.0843	Sterimol/L: 15.0366

Surface and Volume Properties
Accessible surface: 510.198	Positive charged surface: 341.338	Negative charged surface: 168.859	Volume: 272.125
Hydrophobic surface: 397.239	Hydrophilic surface: 112.959

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.