MMsINC Database Search


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MMsINC code: MMs03217767

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

Nc1cc(ccc1)\C=C\c1ccccc1

InChI:

InChI=1/C14H13N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H,15H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3743 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.97994	SlogP: 3.4392	Reactive groups: 0

Topological Properties
Globularity: 3.74367e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.10266	Sterimol/B3: 3.50485
Sterimol/B4: 4.79797	Sterimol/L: 14.565

Surface and Volume Properties
Accessible surface: 439.018	Positive charged surface: 236.131	Negative charged surface: 202.887	Volume: 215.625
Hydrophobic surface: 378.761	Hydrophilic surface: 60.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.