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MMsINC code: MMs01533115

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

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

InChI:

InChI=1/C14H15N/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10,14H,15H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0176 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -3.26723	SlogP: 2.42182	Reactive groups: 0

Topological Properties
Globularity: 0.173605	Sterimol/B1: 2.74549	Sterimol/B2: 3.79738	Sterimol/B3: 3.83763
Sterimol/B4: 5.45247	Sterimol/L: 12.986

Surface and Volume Properties
Accessible surface: 440.233	Positive charged surface: 283.028	Negative charged surface: 157.205	Volume: 222.375
Hydrophobic surface: 381.995	Hydrophilic surface: 58.238

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

MMs01533116
ENAMINE-ZINC04200370