MMsINC Database Search


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MMsINC code: MMs00519489

Type: Tautomer
Formula: C₂₀H₂₀N₂

SMILES:

n1c2c(cccc2)c(N2CCCCC2)cc1-c1ccccc1

InChI:

InChI=1/C20H20N2/c1-3-9-16(10-4-1)19-15-20(22-13-7-2-8-14-22)17-11-5-6-12-18(17)21-19/h1,3-6,9-12,15H,2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.733 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -5.05016	SlogP: 4.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0725223	Sterimol/B1: 3.20372	Sterimol/B2: 3.62116	Sterimol/B3: 3.62332
Sterimol/B4: 9.0981	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 547.654	Positive charged surface: 340.811	Negative charged surface: 197.124	Volume: 300.25
Hydrophobic surface: 517.64	Hydrophilic surface: 30.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00519488
CHEMBLOCK-ZINC01423111