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PUBCHEM-ZINC05650456

MMsINC code: MMs03336745

Type: Ionized
Formula: C₈H₁₆N+

SMILES:

[NH2+](CC)C1C2C(C2)CC1

InChI:

InChI=1/C8H15N/c1-2-9-8-4-3-6-5-7(6)8/h6-9H,2-5H2,1H3/p+1/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6357 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 126.223 g/mol	logS: -0.71595	SlogP: 0.3682	Reactive groups: 0

Topological Properties
Globularity: 0.122504	Sterimol/B1: 2.75759	Sterimol/B2: 3.18248	Sterimol/B3: 3.41112
Sterimol/B4: 3.74115	Sterimol/L: 10.5602

Surface and Volume Properties
Accessible surface: 342.11	Positive charged surface: 272.578	Negative charged surface: 69.5314	Volume: 151
Hydrophobic surface: 267.974	Hydrophilic surface: 74.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03336744
PUBCHEM-ZINC05650456