MMsINC Database Search


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MMsINC code: MMs03505124

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0911 kcal/mol

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

Topological Properties
Globularity: 0.135639	Sterimol/B1: 2.54026	Sterimol/B2: 2.73586	Sterimol/B3: 4.17305
Sterimol/B4: 5.35059	Sterimol/L: 12.4451

Surface and Volume Properties
Accessible surface: 412.77	Positive charged surface: 255.203	Negative charged surface: 157.567	Volume: 206.5
Hydrophobic surface: 363.369	Hydrophilic surface: 49.401

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

search links for this molecule:

Parent related molecule:

MMs03505123
PUBCHEM-ZINC06032403