MMsINC Database Search


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MMsINC code: MMs00356265

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](CC1C(CC(=CC1C)C)C)C

InChI:

InChI=1/C11H21N/c1-8-5-9(2)11(7-12-4)10(3)6-8/h5,9-12H,6-7H2,1-4H3/p+1/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1484 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.70398	SlogP: 1.418	Reactive groups: 0

Topological Properties
Globularity: 0.137759	Sterimol/B1: 2.12597	Sterimol/B2: 3.21677	Sterimol/B3: 3.37678
Sterimol/B4: 7.02619	Sterimol/L: 12.2409

Surface and Volume Properties
Accessible surface: 406.971	Positive charged surface: 336.693	Negative charged surface: 70.2784	Volume: 205.625
Hydrophobic surface: 311.918	Hydrophilic surface: 95.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs00356266
ASINEX-ZINC04614094