MMsINC Database Search


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MMsINC code: MMs02544861

Type: Ionized
Formula: C₁₃H₁₈N₃+

SMILES:

[NH2+](Cc1ccccc1)CCCn1ccnc1

InChI:

InChI=1/C13H17N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-3,5-6,8,10,12,14H,4,7,9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0995 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -1.59533	SlogP: 1.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0795969	Sterimol/B1: 2.29339	Sterimol/B2: 3.61734	Sterimol/B3: 3.74773
Sterimol/B4: 4.61095	Sterimol/L: 15.8793

Surface and Volume Properties
Accessible surface: 486.247	Positive charged surface: 357.569	Negative charged surface: 128.678	Volume: 236.375
Hydrophobic surface: 416.404	Hydrophilic surface: 69.843

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:

MMs02544859
OAKWOOD-ZINC02533909