MMsINC Database Search


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MMsINC code: MMs01285828

Type: Tautomer
Formula: C₂₀H₂₄N₂

SMILES:

n1c2c(n(CCCCCC)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H24N2/c1-2-3-4-10-15-22-19-14-9-8-13-18(19)21-20(22)16-17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1047 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -5.40798	SlogP: 5.47377	Reactive groups: 0

Topological Properties
Globularity: 0.0946592	Sterimol/B1: 3.35921	Sterimol/B2: 4.16021	Sterimol/B3: 5.16357
Sterimol/B4: 7.65326	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 590.347	Positive charged surface: 382.584	Negative charged surface: 207.762	Volume: 319.75
Hydrophobic surface: 547.641	Hydrophilic surface: 42.706

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01285827
ENAMINE-ZINC02695518