MMsINC Database Search


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MMsINC code: MMs00310274

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

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

InChI:

InChI=1/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9064 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -1.58327	SlogP: 1.7892	Reactive groups: 0

Topological Properties
Globularity: 0.118427	Sterimol/B1: 2.97993	Sterimol/B2: 3.12803	Sterimol/B3: 4.43649
Sterimol/B4: 5.87854	Sterimol/L: 11.4926

Surface and Volume Properties
Accessible surface: 434.534	Positive charged surface: 302.416	Negative charged surface: 132.118	Volume: 217
Hydrophobic surface: 328.295	Hydrophilic surface: 106.239

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

MMs00310275
ASINEX-ZINC04141404