MMsINC Database Search


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MMsINC code: MMs00912526

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1(Cc2c(C1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C16H17N/c1-2-13-7-9-16(10-8-13)17-11-14-5-3-4-6-15(14)12-17/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.759 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.19173	SlogP: 4.30197	Reactive groups: 0

Topological Properties
Globularity: 0.0261454	Sterimol/B1: 2.40274	Sterimol/B2: 3.31037	Sterimol/B3: 3.94713
Sterimol/B4: 3.94744	Sterimol/L: 15.7729

Surface and Volume Properties
Accessible surface: 465.975	Positive charged surface: 291.733	Negative charged surface: 174.242	Volume: 241.375
Hydrophobic surface: 427.444	Hydrophilic surface: 38.531

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.