MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00779385

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC(=O)Nc1ncccc1C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H20N2O2/c1-12(2)14-6-8-15(9-7-14)21-11-16(20)19-17-13(3)5-4-10-18-17/h4-10,12H,11H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7994 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.14964	SlogP: 3.53092	Reactive groups: 0

Topological Properties
Globularity: 0.0223126	Sterimol/B1: 2.01217	Sterimol/B2: 3.62113	Sterimol/B3: 3.62772
Sterimol/B4: 6.76639	Sterimol/L: 18.1422

Surface and Volume Properties
Accessible surface: 567.709	Positive charged surface: 378.457	Negative charged surface: 189.251	Volume: 292
Hydrophobic surface: 464.911	Hydrophilic surface: 102.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.