MMsINC Database Search


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MMsINC code: MMs03320736

Type: Ionized
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6544 kcal/mol

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

Topological Properties
Globularity: 0.0990116	Sterimol/B1: 3.29536	Sterimol/B2: 3.30498	Sterimol/B3: 3.46822
Sterimol/B4: 4.2466	Sterimol/L: 13.7469

Surface and Volume Properties
Accessible surface: 425.481	Positive charged surface: 283.539	Negative charged surface: 141.942	Volume: 209.5
Hydrophobic surface: 350.322	Hydrophilic surface: 75.159

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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Parent related molecule:

MMs03320735
PUBCHEM-ZINC05601350