MMsINC Database Search


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MMsINC code: MMs00500793

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CCCCC1C)c1ccccc1N

InChI:

InChI=1/C13H18N2O/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14/h2-3,7-8,10H,4-6,9,14H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.961 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.22726	SlogP: 2.2834	Reactive groups: 0

Topological Properties
Globularity: 0.165295	Sterimol/B1: 2.01805	Sterimol/B2: 2.43646	Sterimol/B3: 4.23185
Sterimol/B4: 6.34582	Sterimol/L: 12.1712

Surface and Volume Properties
Accessible surface: 423.645	Positive charged surface: 299.635	Negative charged surface: 124.011	Volume: 225.125
Hydrophobic surface: 342.255	Hydrophilic surface: 81.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.