MMsINC Database Search


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

MMsINC code: MMs00804732

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NCC12CC3CC(C1)CC(C2)C3)NCc1ccccc1

InChI:

InChI=1/C19H26N2O/c22-18(20-12-14-4-2-1-3-5-14)21-13-19-9-15-6-16(10-19)8-17(7-15)11-19/h1-5,15-17H,6-13H2,(H2,20,21,22)/t15-,16+,17-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8004 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -5.08995	SlogP: 3.9686	Reactive groups: 1

Topological Properties
Globularity: 0.0857827	Sterimol/B1: 2.81417	Sterimol/B2: 3.62453	Sterimol/B3: 3.62489
Sterimol/B4: 5.85537	Sterimol/L: 16.4078

Surface and Volume Properties
Accessible surface: 567.068	Positive charged surface: 407.739	Negative charged surface: 159.33	Volume: 309.375
Hydrophobic surface: 505.257	Hydrophilic surface: 61.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.