MMsINC Database Search


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MMsINC code: MMs02822683

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1c2c(cc(cc2)CC)ccc1CC

InChI:

InChI=1/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0715 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.47772	SlogP: 3.35954	Reactive groups: 0

Topological Properties
Globularity: 0.0557483	Sterimol/B1: 2.23536	Sterimol/B2: 3.76485	Sterimol/B3: 4.04615
Sterimol/B4: 4.41803	Sterimol/L: 13.8825

Surface and Volume Properties
Accessible surface: 424.553	Positive charged surface: 270.652	Negative charged surface: 148.722	Volume: 205.25
Hydrophobic surface: 366.335	Hydrophilic surface: 58.218

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.