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ASINEX-ZINC01852617

MMsINC code: MMs00259174

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH2+](Cc1ccccc1)CCC

InChI:

InChI=1/C10H15N/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9465 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.62997	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0732305	Sterimol/B1: 2.53041	Sterimol/B2: 3.50992	Sterimol/B3: 3.64858
Sterimol/B4: 3.65097	Sterimol/L: 13.4062

Surface and Volume Properties
Accessible surface: 398.046	Positive charged surface: 284.195	Negative charged surface: 113.851	Volume: 179.875
Hydrophobic surface: 344.077	Hydrophilic surface: 53.969

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

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Ions/Tautomers related molecules

MMs00259175
ASINEX-ZINC01852617