MMsINC Database Search


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

MMsINC code: MMs02554445

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

Oc1c2cc(ccc2nc(C)c1CN1CCCCCC1)C

InChI:

InChI=1/C18H24N2O/c1-13-7-8-17-15(11-13)18(21)16(14(2)19-17)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4591 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.22615	SlogP: 4.19964	Reactive groups: 0

Topological Properties
Globularity: 0.126381	Sterimol/B1: 2.78884	Sterimol/B2: 4.04362	Sterimol/B3: 4.11626
Sterimol/B4: 6.7955	Sterimol/L: 14.8428

Surface and Volume Properties
Accessible surface: 523.67	Positive charged surface: 374.875	Negative charged surface: 145.153	Volume: 297.75
Hydrophobic surface: 468.991	Hydrophilic surface: 54.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02554446
OTAVA-ZINC00139882