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VITASM-ZINC04698852

MMsINC code: MMs03957814

Type: Ionized
Formula: C₁₀H₂₀N+

SMILES:

[NH2+](CCC=1CCCCC=1)CC

InChI:

InChI=1/C10H19N/c1-2-11-9-8-10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.38953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -1.62765	SlogP: 1.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0679246	Sterimol/B1: 3.0142	Sterimol/B2: 3.32222	Sterimol/B3: 3.69741
Sterimol/B4: 3.78271	Sterimol/L: 13.7884

Surface and Volume Properties
Accessible surface: 410.042	Positive charged surface: 340.302	Negative charged surface: 69.7398	Volume: 188.375
Hydrophobic surface: 337.824	Hydrophilic surface: 72.218

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

search links for this molecule:

Parent related molecule:

MMs03957813
VITASM-ZINC04698852