MMsINC Database Search


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

MMsINC code: MMs00847948

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)CC)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C19H22N2O/c1-2-15-8-10-18(11-9-15)20-19(22)21-13-12-17(14-21)16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4322 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.36588	SlogP: 4.27037	Reactive groups: 0

Topological Properties
Globularity: 0.0413884	Sterimol/B1: 2.78344	Sterimol/B2: 3.12722	Sterimol/B3: 4.57859
Sterimol/B4: 4.62111	Sterimol/L: 19.6199

Surface and Volume Properties
Accessible surface: 584.035	Positive charged surface: 381.534	Negative charged surface: 202.501	Volume: 308.25
Hydrophobic surface: 520.171	Hydrophilic surface: 63.864

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

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.