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NCID-ZINC05521560

MMsINC code: MMs02470523

Type: Neutral
Formula: C₉H₂₀N+

SMILES:

[NH+]1(CCCCC1CCC)C

InChI:

InChI=1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8278 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.266 g/mol	logS: -1.26239	SlogP: 0.8537	Reactive groups: 0

Topological Properties
Globularity: 0.108963	Sterimol/B1: 2.78337	Sterimol/B2: 2.98098	Sterimol/B3: 4.17821
Sterimol/B4: 4.60484	Sterimol/L: 11.4516

Surface and Volume Properties
Accessible surface: 369.386	Positive charged surface: 322.989	Negative charged surface: 46.3968	Volume: 176.875
Hydrophobic surface: 312.085	Hydrophilic surface: 57.301

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

MMs02470524
NCID-ZINC05521560