MMsINC Database Search


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MMsINC code: MMs02840555

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(C(/C(=N\CCCOC)/N)c1ccccc1)CC

InChI:

InChI=1/C14H22N2O2/c1-3-18-13(12-8-5-4-6-9-12)14(15)16-10-7-11-17-2/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H2,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9025 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.54603	SlogP: 2.2534	Reactive groups: 0

Topological Properties
Globularity: 0.092641	Sterimol/B1: 2.45091	Sterimol/B2: 3.44197	Sterimol/B3: 3.90869
Sterimol/B4: 9.57462	Sterimol/L: 14.7123

Surface and Volume Properties
Accessible surface: 549.247	Positive charged surface: 414.967	Negative charged surface: 134.28	Volume: 267.125
Hydrophobic surface: 474.553	Hydrophilic surface: 74.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.