MMsINC Database Search


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MMsINC code: MMs02378716

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1(CCC(c2c1cccc2)c1ccccc1)C

InChI:

InChI=1/C16H17N/c1-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-10,14H,11-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.195 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.34039	SlogP: 3.6584	Reactive groups: 0

Topological Properties
Globularity: 0.140371	Sterimol/B1: 3.53853	Sterimol/B2: 3.83609	Sterimol/B3: 3.87172
Sterimol/B4: 6.21867	Sterimol/L: 12.5803

Surface and Volume Properties
Accessible surface: 439.447	Positive charged surface: 301.273	Negative charged surface: 138.174	Volume: 240
Hydrophobic surface: 428.077	Hydrophilic surface: 11.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.