MMsINC Database Search


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MMsINC code: MMs03524192

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

[nH]1c2cc(ccc2c2c1cccc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.059 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.4693	SlogP: 3.93794	Reactive groups: 0

Topological Properties
Globularity: 0.0130614	Sterimol/B1: 2.51216	Sterimol/B2: 2.51491	Sterimol/B3: 4.34953
Sterimol/B4: 4.42976	Sterimol/L: 12.7205

Surface and Volume Properties
Accessible surface: 411.502	Positive charged surface: 226.524	Negative charged surface: 174.121	Volume: 207.75
Hydrophobic surface: 388.296	Hydrophilic surface: 23.206

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.