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PUBCHEM-ZINC05819721

MMsINC code: MMs03398828

Type: Ionized
Formula: C₉H₂₂N+

SMILES:

[NH2+](CC(CCC)CCC)C

InChI:

InChI=1/C9H21N/c1-4-6-9(7-5-2)8-10-3/h9-10H,4-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.70029 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.282 g/mol	logS: -2.12472	SlogP: 1.396	Reactive groups: 0

Topological Properties
Globularity: 0.114303	Sterimol/B1: 2.52415	Sterimol/B2: 2.77146	Sterimol/B3: 2.89624
Sterimol/B4: 8.53654	Sterimol/L: 11.0845

Surface and Volume Properties
Accessible surface: 409.897	Positive charged surface: 356.697	Negative charged surface: 53.1998	Volume: 189
Hydrophobic surface: 313.122	Hydrophilic surface: 96.775

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

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:

MMs03398827
PUBCHEM-ZINC05819721