MMsINC Database Search


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MMsINC code: MMs02481866

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH3+]CC1(C2CC(CC2)C1(C)C)C

InChI:

InChI=1/C11H21N/c1-10(2)8-4-5-9(6-8)11(10,3)7-12/h8-9H,4-7,12H2,1-3H3/p+1/t8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6693 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -3.07727	SlogP: 1.6907	Reactive groups: 0

Topological Properties
Globularity: 0.515872	Sterimol/B1: 2.60949	Sterimol/B2: 2.74834	Sterimol/B3: 5.07208
Sterimol/B4: 6.05828	Sterimol/L: 9.71283

Surface and Volume Properties
Accessible surface: 364.005	Positive charged surface: 293.939	Negative charged surface: 70.0659	Volume: 198.375
Hydrophobic surface: 262.233	Hydrophilic surface: 101.772

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

MMs02481867
NCID-ZINC05640645