MMsINC Database Search


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MMsINC code: MMs02109861

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

[nH]1c2c(c3c1cccc3)c(ccc2C)C

InChI:

InChI=1/C14H13N/c1-9-7-8-10(2)14-13(9)11-5-3-4-6-12(11)15-14/h3-8,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9034 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.15585	SlogP: 3.93794	Reactive groups: 0

Topological Properties
Globularity: 0.0170692	Sterimol/B1: 2.24286	Sterimol/B2: 2.51236	Sterimol/B3: 2.51754
Sterimol/B4: 7.43713	Sterimol/L: 11.6852

Surface and Volume Properties
Accessible surface: 408.644	Positive charged surface: 222.221	Negative charged surface: 175.003	Volume: 208.5
Hydrophobic surface: 392.809	Hydrophilic surface: 15.835

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.