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MMsINC code: MMs01251444

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3546 kcal/mol

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

Topological Properties
Globularity: 0.202455	Sterimol/B1: 2.95215	Sterimol/B2: 3.54853	Sterimol/B3: 4.39646
Sterimol/B4: 5.2189	Sterimol/L: 13.1053

Surface and Volume Properties
Accessible surface: 446.341	Positive charged surface: 278.811	Negative charged surface: 167.531	Volume: 224
Hydrophobic surface: 386.516	Hydrophilic surface: 59.825

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

MMs01251445
ENAMINE-ZINC02504661