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MMsINC code: MMs03330163

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NCCC(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H22N2O/c1-11(2)9-10-15-14(17)12-5-7-13(8-6-12)16(3)4/h5-8,11H,9-10H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5013 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.01784	SlogP: 2.5285	Reactive groups: 0

Topological Properties
Globularity: 0.0219883	Sterimol/B1: 2.36453	Sterimol/B2: 2.48311	Sterimol/B3: 3.67532
Sterimol/B4: 5.61338	Sterimol/L: 17.0139

Surface and Volume Properties
Accessible surface: 506.485	Positive charged surface: 379.267	Negative charged surface: 127.218	Volume: 257.875
Hydrophobic surface: 422.606	Hydrophilic surface: 83.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.