MMsINC Database Search


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MMsINC code: MMs00011060

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CC

InChI:

InChI=1/C14H13N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1965 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.74268	SlogP: 4.0808	Reactive groups: 0

Topological Properties
Globularity: 0.0554368	Sterimol/B1: 2.05003	Sterimol/B2: 2.56242	Sterimol/B3: 3.39865
Sterimol/B4: 7.79199	Sterimol/L: 11.9327

Surface and Volume Properties
Accessible surface: 400.551	Positive charged surface: 227.389	Negative charged surface: 163.26	Volume: 208.5
Hydrophobic surface: 378.069	Hydrophilic surface: 22.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.