MMsINC Database Search


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MMsINC code: MMs02242106

Type: Tautomer
Formula: C₁₈H₂₂N₂

SMILES:

N(c1ccc(cc1)CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H22N2/c1-3-7-17(8-4-1)19-18-11-9-16(10-12-18)15-20-13-5-2-6-14-20/h1,3-4,7-12,19H,2,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6311 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.6308	SlogP: 4.6825	Reactive groups: 0

Topological Properties
Globularity: 0.083494	Sterimol/B1: 2.98194	Sterimol/B2: 3.33763	Sterimol/B3: 4.52747
Sterimol/B4: 5.59436	Sterimol/L: 16.3181

Surface and Volume Properties
Accessible surface: 532.022	Positive charged surface: 374.025	Negative charged surface: 157.997	Volume: 287.125
Hydrophobic surface: 506.785	Hydrophilic surface: 25.237

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:

Parent related molecule:

MMs02242105
NCID-ZINC01585828