MMsINC Database Search


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MMsINC code: MMs01949716

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)(C)C)C)cc(cc2)C

InChI:

InChI=1/C17H22N2O2/c1-11-6-7-14-12(8-11)9-13(15(20)18-14)10-19(5)16(21)17(2,3)4/h6-9H,10H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5641 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.37795	SlogP: 2.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0951656	Sterimol/B1: 2.4569	Sterimol/B2: 3.90162	Sterimol/B3: 3.9714
Sterimol/B4: 7.10173	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 519.918	Positive charged surface: 352.099	Negative charged surface: 167.819	Volume: 292
Hydrophobic surface: 392.715	Hydrophilic surface: 127.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.