MMsINC Database Search


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

MMsINC code: MMs02136769

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O(C)c1ccc(NC2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C19H24N2O/c1-22-19-9-7-17(8-10-19)20-18-11-13-21(14-12-18)15-16-5-3-2-4-6-16/h2-10,18,20H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8369 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.44989	SlogP: 4.0381	Reactive groups: 0

Topological Properties
Globularity: 0.0734261	Sterimol/B1: 2.91005	Sterimol/B2: 3.12294	Sterimol/B3: 4.13808
Sterimol/B4: 6.92331	Sterimol/L: 17.2563

Surface and Volume Properties
Accessible surface: 585.093	Positive charged surface: 417.543	Negative charged surface: 167.549	Volume: 315.75
Hydrophobic surface: 552.394	Hydrophilic surface: 32.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02136770
MAYBRIDGE-ZINC00128534