MMsINC Database Search


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

MMsINC code: MMs02250606

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC1Cc2c(cccc2)C1Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C18H20N2O2/c1-20(2)18(22)12-7-9-14(10-8-12)19-17-15-6-4-3-5-13(15)11-16(17)21/h3-10,16-17,19,21H,11H2,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.756 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.97071	SlogP: 2.55407	Reactive groups: 0

Topological Properties
Globularity: 0.085362	Sterimol/B1: 3.69011	Sterimol/B2: 3.6913	Sterimol/B3: 4.93691
Sterimol/B4: 5.40913	Sterimol/L: 15.4397

Surface and Volume Properties
Accessible surface: 543.683	Positive charged surface: 376.517	Negative charged surface: 167.165	Volume: 294.875
Hydrophobic surface: 452.632	Hydrophilic surface: 91.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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.