MMsINC Database Search


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MMsINC code: MMs01239321

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H15N/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11,15H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4017 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -2.85478	SlogP: 2.30777	Reactive groups: 0

Topological Properties
Globularity: 0.0748371	Sterimol/B1: 3.15912	Sterimol/B2: 3.58115	Sterimol/B3: 3.7676
Sterimol/B4: 3.95698	Sterimol/L: 14.4414

Surface and Volume Properties
Accessible surface: 442.673	Positive charged surface: 273.313	Negative charged surface: 169.36	Volume: 222.875
Hydrophobic surface: 391.546	Hydrophilic surface: 51.127

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

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Ions/Tautomers related molecules

MMs01239322
ENAMINE-ZINC01236881