MMsINC Database Search


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MMsINC code: MMs03371760

Type: Ionized
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]Cc1ccc(cc1)-c1ccccc1C

InChI:

InChI=1/C14H15N/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-9H,10,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5142 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -3.92571	SlogP: 2.67032	Reactive groups: 0

Topological Properties
Globularity: 0.0863919	Sterimol/B1: 2.14762	Sterimol/B2: 3.46457	Sterimol/B3: 3.75618
Sterimol/B4: 6.58927	Sterimol/L: 14.0746

Surface and Volume Properties
Accessible surface: 444.752	Positive charged surface: 305.966	Negative charged surface: 137.669	Volume: 221.5
Hydrophobic surface: 364.741	Hydrophilic surface: 80.011

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

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:

MMs03371759
PUBCHEM-ZINC05752985