MMsINC Database Search


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

MMsINC code: MMs02248912

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

Oc1cc(ccc1CNCc1ccccc1)CNCc1ccccc1

InChI:

InChI=1/C22H24N2O/c25-22-13-20(16-23-14-18-7-3-1-4-8-18)11-12-21(22)17-24-15-19-9-5-2-6-10-19/h1-13,23-25H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.493 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.03973	SlogP: 5.0374	Reactive groups: 0

Topological Properties
Globularity: 0.0850735	Sterimol/B1: 2.58744	Sterimol/B2: 3.82686	Sterimol/B3: 3.92409
Sterimol/B4: 7.58017	Sterimol/L: 16.5606

Surface and Volume Properties
Accessible surface: 675.623	Positive charged surface: 422.392	Negative charged surface: 253.231	Volume: 354.375
Hydrophobic surface: 588.029	Hydrophilic surface: 87.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02248913
NCID-ZINC01594596