MMsINC Database Search


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MMsINC code: MMs01177679

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1cccc1CN(C(=O)CCc1cccnc1)C1CC1

InChI:

InChI=1/C16H18N2O2/c19-16(8-5-13-3-1-9-17-11-13)18(14-6-7-14)12-15-4-2-10-20-15/h1-4,9-11,14H,5-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4272 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.18212	SlogP: 3.06477	Reactive groups: 0

Topological Properties
Globularity: 0.128267	Sterimol/B1: 2.4941	Sterimol/B2: 4.4025	Sterimol/B3: 5.29382
Sterimol/B4: 5.89921	Sterimol/L: 14.9567

Surface and Volume Properties
Accessible surface: 517.374	Positive charged surface: 330.308	Negative charged surface: 187.066	Volume: 272.875
Hydrophobic surface: 423.96	Hydrophilic surface: 93.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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.