MMsINC Database Search


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MMsINC code: MMs03336738

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](CC)C1C2CC(CC2)C1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.366 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.63471	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.305102	Sterimol/B1: 3.41623	Sterimol/B2: 3.81893	Sterimol/B3: 4.23329
Sterimol/B4: 4.63111	Sterimol/L: 10.8735

Surface and Volume Properties
Accessible surface: 389.685	Positive charged surface: 307.341	Negative charged surface: 82.3441	Volume: 200.875
Hydrophobic surface: 323.636	Hydrophilic surface: 66.049

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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Parent related molecule:

MMs03336737
PUBCHEM-ZINC05650452