MMsINC Database Search


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MMsINC code: MMs00011573

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

N#CC1(CCC1)c1ccccc1

InChI:

InChI=1/C11H11N/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8328 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.614	SlogP: 2.63188	Reactive groups: 0

Topological Properties
Globularity: 0.160891	Sterimol/B1: 2.97707	Sterimol/B2: 3.60197	Sterimol/B3: 3.74245
Sterimol/B4: 4.92331	Sterimol/L: 10.877

Surface and Volume Properties
Accessible surface: 360.865	Positive charged surface: 103.005	Negative charged surface: 129.242	Volume: 171.5
Hydrophobic surface: 299.142	Hydrophilic surface: 61.723

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.