MMsINC Database Search


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MMsINC code: MMs01732590

Type: Tautomer
Formula: C₂₁H₂₈N₄

SMILES:

n1ccccc1CN1CCC(N2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C21H28N4/c1-2-7-20(8-3-1)24-14-16-25(17-15-24)21-9-12-23(13-10-21)18-19-6-4-5-11-22-19/h1-8,11,21H,9-10,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.897 kcal/mol

Physical Properties
Molecular Weight: 336.483 g/mol	logS: -2.47197	SlogP: 3.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0447342	Sterimol/B1: 3.32655	Sterimol/B2: 3.48448	Sterimol/B3: 4.25758
Sterimol/B4: 5.39181	Sterimol/L: 19.2043

Surface and Volume Properties
Accessible surface: 626.693	Positive charged surface: 466.725	Negative charged surface: 159.968	Volume: 353.25
Hydrophobic surface: 599.183	Hydrophilic surface: 27.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01732589
IBS-ZINC00207679