MMsINC Database Search


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MMsINC code: MMs00233525

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N1c2c(CC1CC=C)cccc2

InChI:

InChI=1/C11H13N/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h2-4,6-7,10,12H,1,5,8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7726 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.05681	SlogP: 2.59927	Reactive groups: 0

Topological Properties
Globularity: 0.081789	Sterimol/B1: 2.45328	Sterimol/B2: 3.00643	Sterimol/B3: 3.767
Sterimol/B4: 4.9602	Sterimol/L: 12.1196

Surface and Volume Properties
Accessible surface: 382.09	Positive charged surface: 243.145	Negative charged surface: 138.946	Volume: 177.25
Hydrophobic surface: 318.755	Hydrophilic surface: 63.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.