MMsINC Database Search


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MMsINC code: MMs00323420

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[NH2+]1C(CC=CC1CC(C)=C)CC(C)=C

InChI:

InChI=1/C13H21N/c1-10(2)8-12-6-5-7-13(14-12)9-11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8641 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -1.91367	SlogP: 2.1793	Reactive groups: 0

Topological Properties
Globularity: 0.288734	Sterimol/B1: 2.56178	Sterimol/B2: 2.82885	Sterimol/B3: 4.63495
Sterimol/B4: 7.93875	Sterimol/L: 10.462

Surface and Volume Properties
Accessible surface: 432.835	Positive charged surface: 307.192	Negative charged surface: 125.643	Volume: 232.25
Hydrophobic surface: 345.749	Hydrophilic surface: 87.086

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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Ions/Tautomers related molecules

MMs00323421
ASINEX-ZINC04298795