MMsINC Database Search


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MMsINC code: MMs01058775

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0743 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.12354	SlogP: 2.89854	Reactive groups: 0

Topological Properties
Globularity: 0.114027	Sterimol/B1: 2.20659	Sterimol/B2: 4.0754	Sterimol/B3: 5.86005
Sterimol/B4: 6.38065	Sterimol/L: 14.3084

Surface and Volume Properties
Accessible surface: 507.892	Positive charged surface: 336.802	Negative charged surface: 171.09	Volume: 260.125
Hydrophobic surface: 366.776	Hydrophilic surface: 141.116

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.