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ACDBLOCKS-ZINC03734431

MMsINC code: MMs00001553

Type: Neutral
Formula: C₈H₁₈N+

SMILES:

[NH2+]1CCCCC1C(C)C

InChI:

InChI=1/C8H17N/c1-7(2)8-5-3-4-6-9-8/h7-9H,3-6H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.5889 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.239 g/mol	logS: -0.81799	SlogP: 0.7583	Reactive groups: 0

Topological Properties
Globularity: 0.229931	Sterimol/B1: 2.48816	Sterimol/B2: 2.81452	Sterimol/B3: 4.02802
Sterimol/B4: 4.37495	Sterimol/L: 10.2416

Surface and Volume Properties
Accessible surface: 337.855	Positive charged surface: 282.674	Negative charged surface: 55.1803	Volume: 157.125
Hydrophobic surface: 273.236	Hydrophilic surface: 64.619

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

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

MMs00001554
ACDBLOCKS-ZINC03734431