MMsINC Database Search


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MMsINC code: MMs03951088

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+]1CCCCC12CC(C)C(C2)C

InChI:

InChI=1/C11H21N/c1-9-7-11(8-10(9)2)5-3-4-6-12-11/h9-10,12H,3-8H2,1-2H3/p+1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4063 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.0736	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.255881	Sterimol/B1: 2.32763	Sterimol/B2: 3.50556	Sterimol/B3: 4.1105
Sterimol/B4: 5.71702	Sterimol/L: 10.715

Surface and Volume Properties
Accessible surface: 386.807	Positive charged surface: 322.9	Negative charged surface: 63.9076	Volume: 200.75
Hydrophobic surface: 321.634	Hydrophilic surface: 65.173

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:

MMs03951087
VITASM-ZINC02522289