MMsINC Database Search


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MMsINC code: MMs03190859

Type: Neutral
Formula: C₁₁H₁₆N₂

SMILES:

n1ccccc1N1CCCCCC1

InChI:

InChI=1/C11H16N2/c1-2-6-10-13(9-5-1)11-7-3-4-8-12-11/h3-4,7-8H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5594 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.32133	SlogP: 2.462	Reactive groups: 0

Topological Properties
Globularity: 0.082423	Sterimol/B1: 2.68048	Sterimol/B2: 2.89906	Sterimol/B3: 3.53212
Sterimol/B4: 5.13273	Sterimol/L: 12.0768

Surface and Volume Properties
Accessible surface: 381.977	Positive charged surface: 295.985	Negative charged surface: 85.9915	Volume: 192.75
Hydrophobic surface: 361.636	Hydrophilic surface: 20.341

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.