MMsINC Database Search


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MMsINC code: MMs02354094

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH3+]C(Cc1ccccc1)CC(C)=C

InChI:

InChI=1/C12H17N/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,12H,1,8-9,13H2,2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.21 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.10888	SlogP: 1.80577	Reactive groups: 0

Topological Properties
Globularity: 0.102199	Sterimol/B1: 2.51765	Sterimol/B2: 2.66953	Sterimol/B3: 3.89039
Sterimol/B4: 5.0969	Sterimol/L: 13.1201

Surface and Volume Properties
Accessible surface: 417.917	Positive charged surface: 276.44	Negative charged surface: 141.476	Volume: 207.75
Hydrophobic surface: 342.557	Hydrophilic surface: 75.36

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

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

MMs02354095
NCID-ZINC01731199