MMsINC Database Search


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MMsINC code: MMs00100413

Type: Ionized
Formula: C₂₀H₂₆N₃+

SMILES:

[NH+](CCn1c2c(nc1Cc1ccccc1)cccc2)(CC)CC

InChI:

InChI=1/C20H25N3/c1-3-22(4-2)14-15-23-19-13-9-8-12-18(19)21-20(23)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1098 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -3.86126	SlogP: 2.81817	Reactive groups: 0

Topological Properties
Globularity: 0.205756	Sterimol/B1: 2.38299	Sterimol/B2: 3.12171	Sterimol/B3: 5.96143
Sterimol/B4: 6.74578	Sterimol/L: 13.8057

Surface and Volume Properties
Accessible surface: 554.508	Positive charged surface: 376.004	Negative charged surface: 178.504	Volume: 339.625
Hydrophobic surface: 482.209	Hydrophilic surface: 72.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs00100411
ASINEX-ZINC00255075