MMsINC Database Search


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MMsINC code: MMs02327254

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

[O-]c1c(C)c(c[nH+]c1C)CN1CCCCCC1

InChI:

InChI=1/C14H22N2O/c1-11-13(9-15-12(2)14(11)17)10-16-7-5-3-4-6-8-16/h9,17H,3-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7698 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.30208	SlogP: 2.90374	Reactive groups: 0

Topological Properties
Globularity: 0.16173	Sterimol/B1: 2.30416	Sterimol/B2: 3.83592	Sterimol/B3: 3.99982
Sterimol/B4: 6.52919	Sterimol/L: 13.3438

Surface and Volume Properties
Accessible surface: 455.451	Positive charged surface: 339.336	Negative charged surface: 116.115	Volume: 249.875
Hydrophobic surface: 381.452	Hydrophilic surface: 73.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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

MMs02327255
NCID-ZINC01696516