MMsINC Database Search


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MMsINC code: MMs00021664

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

n1ccccc1CCCCCC

InChI:

InChI=1/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.682 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.70278	SlogP: 3.20437	Reactive groups: 0

Topological Properties
Globularity: 0.0468976	Sterimol/B1: 2.56826	Sterimol/B2: 3.46698	Sterimol/B3: 3.6802
Sterimol/B4: 4.14532	Sterimol/L: 14.7036

Surface and Volume Properties
Accessible surface: 417.472	Positive charged surface: 313.246	Negative charged surface: 104.226	Volume: 192.5
Hydrophobic surface: 387.367	Hydrophilic surface: 30.105

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.