MMsINC Database Search


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MMsINC code: MMs03030996

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH+](CC1CCC=CC1)(CC)CC

InChI:

InChI=1/C11H21N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-6,11H,3-4,7-10H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5522 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.12851	SlogP: 1.2674	Reactive groups: 0

Topological Properties
Globularity: 0.213851	Sterimol/B1: 2.13402	Sterimol/B2: 3.72247	Sterimol/B3: 3.88708
Sterimol/B4: 6.70541	Sterimol/L: 11.205

Surface and Volume Properties
Accessible surface: 410.576	Positive charged surface: 322.169	Negative charged surface: 88.4069	Volume: 208.625
Hydrophobic surface: 326.256	Hydrophilic surface: 84.32

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:

MMs03030995
PUBCHEM-ZINC03640382