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TYGER-ZINC02580846

MMsINC code: MMs03950379

Type: Ionized
Formula: C₇H₁₆N+

SMILES:

[NH2+]1CC(CCC1C)C

InChI:

InChI=1/C7H15N/c1-6-3-4-7(2)8-5-6/h6-8H,3-5H2,1-2H3/p+1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.49728 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 114.212 g/mol	logS: -0.61622	SlogP: 0.3682	Reactive groups: 0

Topological Properties
Globularity: 0.140788	Sterimol/B1: 2.9485	Sterimol/B2: 2.95752	Sterimol/B3: 3.61554
Sterimol/B4: 3.69847	Sterimol/L: 9.84241

Surface and Volume Properties
Accessible surface: 317.181	Positive charged surface: 267.22	Negative charged surface: 49.9608	Volume: 140.5
Hydrophobic surface: 241.743	Hydrophilic surface: 75.438

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:

MMs03950378
TYGER-ZINC02580846