MMsINC Database Search


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MMsINC code: MMs03367740

Type: Ionized
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]Cc1ccccc1-c1ccc(cc1)C

InChI:

InChI=1/C14H15N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/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)=39.7362 kcal/mol

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

Topological Properties
Globularity: 0.130451	Sterimol/B1: 3.57794	Sterimol/B2: 3.67621	Sterimol/B3: 4.33384
Sterimol/B4: 4.86815	Sterimol/L: 13.1131

Surface and Volume Properties
Accessible surface: 432.192	Positive charged surface: 294.528	Negative charged surface: 136.838	Volume: 222
Hydrophobic surface: 367.653	Hydrophilic surface: 64.539

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:

MMs03367739
PUBCHEM-ZINC05739608