MMsINC Database Search


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MMsINC code: MMs01974139

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O1CC(N(C(=O)c2[nH]c3c(c2)cccc3)C(C1)C)C

InChI:

InChI=1/C15H18N2O2/c1-10-8-19-9-11(2)17(10)15(18)14-7-12-5-3-4-6-13(12)16-14/h3-7,10-11,16H,8-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9794 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.81374	SlogP: 2.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0758921	Sterimol/B1: 2.25997	Sterimol/B2: 2.74178	Sterimol/B3: 4.29274
Sterimol/B4: 6.59523	Sterimol/L: 14.1785

Surface and Volume Properties
Accessible surface: 474.878	Positive charged surface: 305.788	Negative charged surface: 163.416	Volume: 255
Hydrophobic surface: 400.91	Hydrophilic surface: 73.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.