MMsINC Database Search


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MMsINC code: MMs00598076

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NC1CCCCCC1)Nc1ccccc1

InChI:

InChI=1/C14H20N2O/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1887 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.41455	SlogP: 3.5309	Reactive groups: 0

Topological Properties
Globularity: 0.0818856	Sterimol/B1: 2.87204	Sterimol/B2: 3.23231	Sterimol/B3: 3.97696
Sterimol/B4: 4.40723	Sterimol/L: 15.0594

Surface and Volume Properties
Accessible surface: 475.342	Positive charged surface: 330.466	Negative charged surface: 144.876	Volume: 244.125
Hydrophobic surface: 418.126	Hydrophilic surface: 57.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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.