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PUBCHEM-ZINC06424622

MMsINC code: MMs03724272

Type: Ionized
Formula: C₈H₁₈N+

SMILES:

[NH2+]1C(CCCC1C)CC

InChI:

InChI=1/C8H17N/c1-3-8-6-4-5-7(2)9-8/h7-9H,3-6H2,1-2H3/p+1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.65641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.239 g/mol	logS: -0.94343	SlogP: 0.9008	Reactive groups: 0

Topological Properties
Globularity: 0.146424	Sterimol/B1: 2.75048	Sterimol/B2: 3.10573	Sterimol/B3: 3.38952
Sterimol/B4: 5.15022	Sterimol/L: 10.1918

Surface and Volume Properties
Accessible surface: 344.8	Positive charged surface: 282.306	Negative charged surface: 62.4935	Volume: 157.625
Hydrophobic surface: 288.08	Hydrophilic surface: 56.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03724271
PUBCHEM-ZINC06424622