MMsINC Database Search


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MMsINC code: MMs03355615

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

n1(ccc(C)c1-c1ccccc1)C=C

InChI:

InChI=1/C13H13N/c1-3-14-10-9-11(2)13(14)12-7-5-4-6-8-12/h3-10H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8756 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.54074	SlogP: 3.56402	Reactive groups: 0

Topological Properties
Globularity: 0.0776985	Sterimol/B1: 2.34865	Sterimol/B2: 2.54766	Sterimol/B3: 3.22104
Sterimol/B4: 7.9442	Sterimol/L: 11.3079

Surface and Volume Properties
Accessible surface: 402.164	Positive charged surface: 209.654	Negative charged surface: 192.51	Volume: 201.75
Hydrophobic surface: 341.919	Hydrophilic surface: 60.245

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.