MMsINC Database Search


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MMsINC code: MMs00010107

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]CC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0673 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -2.72934	SlogP: 2.0604	Reactive groups: 0

Topological Properties
Globularity: 0.262362	Sterimol/B1: 2.15855	Sterimol/B2: 3.50862	Sterimol/B3: 4.22146
Sterimol/B4: 6.91254	Sterimol/L: 11.9202

Surface and Volume Properties
Accessible surface: 434.075	Positive charged surface: 284.451	Negative charged surface: 149.625	Volume: 221
Hydrophobic surface: 365.966	Hydrophilic surface: 68.109

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

MMs00010108
ACROSORGANICS-ZINC01641291