MMsINC Database Search


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MMsINC code: MMs03097367

Type: Tautomer
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC)C(=O)\C=C(\Nc1cc2c(n(C)c(C)c2C)cc1)/C

InChI:

InChI=1/C17H22N2O2/c1-6-21-17(20)9-11(2)18-14-7-8-16-15(10-14)12(3)13(4)19(16)5/h7-10,18H,6H2,1-5H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.772 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.15322	SlogP: 4.03314	Reactive groups: 0

Topological Properties
Globularity: 0.0539566	Sterimol/B1: 2.3851	Sterimol/B2: 3.81444	Sterimol/B3: 5.19565
Sterimol/B4: 6.35025	Sterimol/L: 17.0652

Surface and Volume Properties
Accessible surface: 570.064	Positive charged surface: 387.357	Negative charged surface: 177.627	Volume: 297
Hydrophobic surface: 489.678	Hydrophilic surface: 80.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03097366
PUBCHEM-ZINC04187415