MMsINC Database Search


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MMsINC code: MMs01239319

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4026 kcal/mol

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

Topological Properties
Globularity: 0.074816	Sterimol/B1: 3.15903	Sterimol/B2: 3.58146	Sterimol/B3: 3.76798
Sterimol/B4: 3.95489	Sterimol/L: 14.4424

Surface and Volume Properties
Accessible surface: 439.946	Positive charged surface: 272.774	Negative charged surface: 167.172	Volume: 222.875
Hydrophobic surface: 389.57	Hydrophilic surface: 50.376

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

MMs01239320
ENAMINE-ZINC01236880