MMsINC Database Search


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

MMsINC code: MMs01627390

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(Nc1cc2CCCc2cc1)c1cc(ccc1C)C

InChI:

InChI=1/C18H19NO/c1-12-6-7-13(2)17(10-12)18(20)19-16-9-8-14-4-3-5-15(14)11-16/h6-11H,3-5H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7318 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -5.66373	SlogP: 4.04438	Reactive groups: 0

Topological Properties
Globularity: 0.0238764	Sterimol/B1: 2.31084	Sterimol/B2: 2.67893	Sterimol/B3: 3.31823
Sterimol/B4: 7.28303	Sterimol/L: 15.6833

Surface and Volume Properties
Accessible surface: 525.528	Positive charged surface: 337.964	Negative charged surface: 187.565	Volume: 275.125
Hydrophobic surface: 499.71	Hydrophilic surface: 25.818

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