MMsINC Database Search


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MMsINC code: MMs02995081

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

n1c(cccc1CC(C)C)-c1ccccc1

InChI:

InChI=1/C15H17N/c1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8971 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -4.06752	SlogP: 3.94707	Reactive groups: 0

Topological Properties
Globularity: 0.0333077	Sterimol/B1: 2.70772	Sterimol/B2: 2.94033	Sterimol/B3: 3.29695
Sterimol/B4: 7.38775	Sterimol/L: 13.5055

Surface and Volume Properties
Accessible surface: 447.337	Positive charged surface: 266.215	Negative charged surface: 175.433	Volume: 234.125
Hydrophobic surface: 405.872	Hydrophilic surface: 41.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.