MMsINC Database Search


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MMsINC code: MMs03495126

Type: Ionized
Formula: C₁₂H₁₆N+

SMILES:

[NH+](Cc1ccccc1)(C(C#C)C)C

InChI:

InChI=1/C12H15N/c1-4-11(2)13(3)10-12-8-6-5-7-9-12/h1,5-9,11H,10H2,2-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0915 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -2.4778	SlogP: 0.989408	Reactive groups: 0

Topological Properties
Globularity: 0.135599	Sterimol/B1: 2.54144	Sterimol/B2: 2.73738	Sterimol/B3: 4.17227
Sterimol/B4: 5.3517	Sterimol/L: 12.4434

Surface and Volume Properties
Accessible surface: 414.476	Positive charged surface: 254.521	Negative charged surface: 159.954	Volume: 206.5
Hydrophobic surface: 364.981	Hydrophilic surface: 49.495

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:

MMs03495125
PUBCHEM-ZINC06019969