MMsINC Database Search


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MMsINC code: MMs01058790

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H22N2O2/c1-11(2)13-4-6-15(7-5-13)19-9-16-14(10-20)8-18-12(3)17(16)21/h4-8,11,19-21H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9137 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.15398	SlogP: 3.71352	Reactive groups: 0

Topological Properties
Globularity: 0.0571687	Sterimol/B1: 2.30257	Sterimol/B2: 3.17308	Sterimol/B3: 4.11737
Sterimol/B4: 8.17979	Sterimol/L: 16.1585

Surface and Volume Properties
Accessible surface: 559.23	Positive charged surface: 384.479	Negative charged surface: 174.751	Volume: 295.125
Hydrophobic surface: 376.938	Hydrophilic surface: 182.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.