MMsINC Database Search


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MMsINC code: MMs01978706

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2cc(C)c(cc2C=C1CCNC(=O)C)C

InChI:

InChI=1/C15H18N2O2/c1-9-6-13-8-12(4-5-16-11(3)18)15(19)17-14(13)7-10(9)2/h6-8H,4-5H2,1-3H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4273 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.23447	SlogP: 2.16514	Reactive groups: 0

Topological Properties
Globularity: 0.0379209	Sterimol/B1: 2.41472	Sterimol/B2: 3.21079	Sterimol/B3: 3.72128
Sterimol/B4: 6.51408	Sterimol/L: 16.4836

Surface and Volume Properties
Accessible surface: 512.416	Positive charged surface: 321.837	Negative charged surface: 190.579	Volume: 258.25
Hydrophobic surface: 391.728	Hydrophilic surface: 120.688

Pharmacophoric Properties
Hydrogen bond donors: 2	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.