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PUBCHEM-ZINC06481807

MMsINC code: MMs03758170

Type: Ionized
Formula: C₈H₁₆N+

SMILES:

[NH2+](CC1CCCC=C1)C

InChI:

InChI=1/C8H15N/c1-9-7-8-5-3-2-4-6-8/h3,5,8-9H,2,4,6-7H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7178 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 126.223 g/mol	logS: -0.65659	SlogP: 0.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0902332	Sterimol/B1: 2.65139	Sterimol/B2: 3.15026	Sterimol/B3: 3.71309
Sterimol/B4: 4.04133	Sterimol/L: 11.2469

Surface and Volume Properties
Accessible surface: 347.124	Positive charged surface: 298.03	Negative charged surface: 49.0948	Volume: 153
Hydrophobic surface: 263.621	Hydrophilic surface: 83.503

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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Parent related molecule:

MMs03758169
PUBCHEM-ZINC06481807