MMsINC Database Search


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MMsINC code: MMs00049551

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]CCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H15N/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10-11,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5275 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -3.51326	SlogP: 2.13797	Reactive groups: 0

Topological Properties
Globularity: 0.0450105	Sterimol/B1: 2.76402	Sterimol/B2: 3.36804	Sterimol/B3: 3.48183
Sterimol/B4: 3.75251	Sterimol/L: 15.2564

Surface and Volume Properties
Accessible surface: 458.697	Positive charged surface: 305.364	Negative charged surface: 148.484	Volume: 221.75
Hydrophobic surface: 375.205	Hydrophilic surface: 83.492

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

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Ions/Tautomers related molecules

MMs00049552
APOLLO-ZINC01592607