MMsINC Database Search


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MMsINC code: MMs01826367

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1(c2c(cc(cc2)C)c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1914 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.88939	SlogP: 3.99912	Reactive groups: 0

Topological Properties
Globularity: 0.0145397	Sterimol/B1: 2.51217	Sterimol/B2: 2.51551	Sterimol/B3: 3.63169
Sterimol/B4: 5.95313	Sterimol/L: 12.6714

Surface and Volume Properties
Accessible surface: 415.33	Positive charged surface: 241.37	Negative charged surface: 162.244	Volume: 211.625
Hydrophobic surface: 415.33	Hydrophilic surface: 0

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.