MMsINC Database Search


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

MMsINC code: MMs00432935

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

N=C1C=2CCCC=2N(c2c1cccc2)CCCCCC

InChI:

InChI=1/C18H24N2/c1-2-3-4-7-13-20-16-11-6-5-9-14(16)18(19)15-10-8-12-17(15)20/h5-6,9,11,19H,2-4,7-8,10,12-13H2,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4466 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.73685	SlogP: 4.89277	Reactive groups: 0

Topological Properties
Globularity: 0.0916329	Sterimol/B1: 2.58403	Sterimol/B2: 4.38278	Sterimol/B3: 5.93385
Sterimol/B4: 6.06904	Sterimol/L: 15.0345

Surface and Volume Properties
Accessible surface: 544.252	Positive charged surface: 382.217	Negative charged surface: 162.034	Volume: 296
Hydrophobic surface: 465.546	Hydrophilic surface: 78.706

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.