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NCID-ZINC01685545

MMsINC code: MMs02318709

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

OCCCCC[NH2+]C(C)C

InChI:

InChI=1/C8H19NO/c1-8(2)9-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.15497 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.39028	SlogP: 0.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0515244	Sterimol/B1: 2.28748	Sterimol/B2: 2.57397	Sterimol/B3: 3.26994
Sterimol/B4: 4.80056	Sterimol/L: 13.9886

Surface and Volume Properties
Accessible surface: 401.254	Positive charged surface: 328.161	Negative charged surface: 73.0934	Volume: 176.75
Hydrophobic surface: 287.804	Hydrophilic surface: 113.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02318708
NCID-ZINC01685545