MMsINC Database Search


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

MMsINC code: MMs00887500

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H28N2O/c22-19(20-18-9-5-2-6-10-18)21-13-11-17(12-14-21)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5366 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.74101	SlogP: 3.98337	Reactive groups: 0

Topological Properties
Globularity: 0.0657388	Sterimol/B1: 2.79672	Sterimol/B2: 3.42167	Sterimol/B3: 4.15675
Sterimol/B4: 7.07331	Sterimol/L: 17.4063

Surface and Volume Properties
Accessible surface: 583.608	Positive charged surface: 429.645	Negative charged surface: 153.963	Volume: 320.875
Hydrophobic surface: 550.399	Hydrophilic surface: 33.209

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.