MMsINC Database Search


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

MMsINC code: MMs01739100

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C17H20N2O2/c1-12-10-19(11-13(2)21-12)17(20)18-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,12-13H,10-11H2,1-2H3,(H,18,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4121 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.14598	SlogP: 3.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0644366	Sterimol/B1: 2.38429	Sterimol/B2: 3.04579	Sterimol/B3: 4.24426
Sterimol/B4: 7.63874	Sterimol/L: 14.1098

Surface and Volume Properties
Accessible surface: 532.412	Positive charged surface: 332.346	Negative charged surface: 187.588	Volume: 283.375
Hydrophobic surface: 452.883	Hydrophilic surface: 79.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.