MMsINC Database Search


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MMsINC code: MMs00008764

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

N1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.504 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.2241	SlogP: 3.52874	Reactive groups: 0

Topological Properties
Globularity: 0.0978033	Sterimol/B1: 2.15385	Sterimol/B2: 4.02918	Sterimol/B3: 4.14861
Sterimol/B4: 4.33199	Sterimol/L: 12.2344

Surface and Volume Properties
Accessible surface: 404.152	Positive charged surface: 244.465	Negative charged surface: 159.687	Volume: 205.25
Hydrophobic surface: 386.13	Hydrophilic surface: 18.022

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.