MMsINC Database Search


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MMsINC code: MMs01314738

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC(=O)NC1CCCC(C)C1C)c1ccc(cc1)C#N

InChI:

InChI=1/C17H22N2O2/c1-12-4-3-5-16(13(12)2)19-17(20)11-21-15-8-6-14(10-18)7-9-15/h6-9,12-13,16H,3-5,11H2,1-2H3,(H,19,20)/t12-,13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.25 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.14689	SlogP: 2.87798	Reactive groups: 0

Topological Properties
Globularity: 0.0389931	Sterimol/B1: 2.36042	Sterimol/B2: 2.70529	Sterimol/B3: 4.31422
Sterimol/B4: 5.17144	Sterimol/L: 19.0026

Surface and Volume Properties
Accessible surface: 555.639	Positive charged surface: 356.87	Negative charged surface: 198.768	Volume: 293.875
Hydrophobic surface: 394.999	Hydrophilic surface: 160.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.