MMsINC Database Search


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MMsINC code: MMs00273526

Type: Tautomer
Formula: C₂₀H₂₄N₂

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCCN1CCCCC1

InChI:

InChI=1/C20H24N2/c1-6-13-21(14-7-1)15-8-16-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-5,9-12H,1,6-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7834 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -4.26928	SlogP: 4.9369	Reactive groups: 0

Topological Properties
Globularity: 0.0840481	Sterimol/B1: 2.9308	Sterimol/B2: 3.09453	Sterimol/B3: 4.53274
Sterimol/B4: 8.76952	Sterimol/L: 14.8762

Surface and Volume Properties
Accessible surface: 570.565	Positive charged surface: 383.365	Negative charged surface: 176.344	Volume: 314.875
Hydrophobic surface: 569.411	Hydrophilic surface: 1.1540000000001

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:

MMs00273525
ASINEX-ZINC02497165