MMsINC Database Search


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MMsINC code: MMs03212065

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1c2c(ccc1CC)cccc2

InChI:

InChI=1/C11H11N/c1-2-10-8-7-9-5-3-4-6-11(9)12-10/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3743 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.48858	SlogP: 2.79717	Reactive groups: 0

Topological Properties
Globularity: 0.0391607	Sterimol/B1: 2.4858	Sterimol/B2: 3.1604	Sterimol/B3: 3.5256
Sterimol/B4: 5.30796	Sterimol/L: 11.9258

Surface and Volume Properties
Accessible surface: 365.201	Positive charged surface: 218.031	Negative charged surface: 142.174	Volume: 169.75
Hydrophobic surface: 330.668	Hydrophilic surface: 34.533

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.