MMsINC Database Search


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MMsINC code: MMs00456172

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]C(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H15N/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,15H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4199 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -3.779	SlogP: 2.752	Reactive groups: 0

Topological Properties
Globularity: 0.0709727	Sterimol/B1: 2.2356	Sterimol/B2: 3.37306	Sterimol/B3: 3.82758
Sterimol/B4: 4.53957	Sterimol/L: 14.4739

Surface and Volume Properties
Accessible surface: 442.545	Positive charged surface: 285.648	Negative charged surface: 151.949	Volume: 221.625
Hydrophobic surface: 359.715	Hydrophilic surface: 82.83

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

MMs00456173
AURORAFEINCHEMIE-ZINC03394034