MMsINC Database Search


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MMsINC code: MMs01053767

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1cc2c(n(C)c(C)c2C)cc1)C

InChI:

InChI=1/C15H20N2O2/c1-10-11(2)17(3)14-6-5-12(9-13(10)14)15(18)16-7-8-19-4/h5-6,9H,7-8H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2766 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.33142	SlogP: 2.53054	Reactive groups: 0

Topological Properties
Globularity: 0.0201528	Sterimol/B1: 2.09937	Sterimol/B2: 2.85246	Sterimol/B3: 3.03688
Sterimol/B4: 7.0602	Sterimol/L: 16.4234

Surface and Volume Properties
Accessible surface: 533.352	Positive charged surface: 391.018	Negative charged surface: 136.529	Volume: 269.875
Hydrophobic surface: 478.133	Hydrophilic surface: 55.219

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.