MMsINC Database Search


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MMsINC code: MMs00005067

Type: Neutral
Formula: C₁₁H₂₀N₂O

SMILES:

O=C(N1CCCCC1)N1CCCCC1

InChI:

InChI=1/C11H20N2O/c14-11(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8115 kcal/mol

Physical Properties
Molecular Weight: 196.294 g/mol	logS: -0.90065	SlogP: 2.0782	Reactive groups: 0

Topological Properties
Globularity: 0.110832	Sterimol/B1: 3.15934	Sterimol/B2: 3.35664	Sterimol/B3: 3.48549
Sterimol/B4: 4.64362	Sterimol/L: 12.2555

Surface and Volume Properties
Accessible surface: 407.257	Positive charged surface: 334.499	Negative charged surface: 72.7578	Volume: 206.375
Hydrophobic surface: 377.596	Hydrophilic surface: 29.661

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.