MMsINC Database Search


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

MMsINC code: MMs01799447

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CCCNCc1ccccc1

InChI:

InChI=1/C18H20N2/c1-2-7-15(8-3-1)13-19-12-6-9-16-14-20-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19-20H,6,9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1972 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.44642	SlogP: 4.15667	Reactive groups: 0

Topological Properties
Globularity: 0.0648334	Sterimol/B1: 2.18805	Sterimol/B2: 3.81115	Sterimol/B3: 4.72922
Sterimol/B4: 5.50839	Sterimol/L: 16.8523

Surface and Volume Properties
Accessible surface: 558.977	Positive charged surface: 352.326	Negative charged surface: 201.902	Volume: 285.625
Hydrophobic surface: 491.255	Hydrophilic surface: 67.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01799446
IBS-ZINC02197791