MMsINC Database Search


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MMsINC code: MMs03217617

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N12CCCc3c1c(CC2)ccc3

InChI:

InChI=1/C11H13N/c1-3-9-5-2-7-12-8-6-10(4-1)11(9)12/h1,3-4H,2,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8355 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -1.8818	SlogP: 1.99524	Reactive groups: 0

Topological Properties
Globularity: 0.0947493	Sterimol/B1: 2.63385	Sterimol/B2: 2.74845	Sterimol/B3: 2.91146
Sterimol/B4: 6.88057	Sterimol/L: 9.94902

Surface and Volume Properties
Accessible surface: 352.335	Positive charged surface: 261.83	Negative charged surface: 90.5048	Volume: 170.875
Hydrophobic surface: 333.948	Hydrophilic surface: 18.387

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.