MMsINC Database Search


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MMsINC code: MMs03291664

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O(C(/C(=N/CCCC)/N)c1ccccc1)CC

InChI:

InChI=1/C14H22N2O/c1-3-5-11-16-14(15)13(17-4-2)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H2,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.704 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -3.24582	SlogP: 3.017	Reactive groups: 0

Topological Properties
Globularity: 0.114756	Sterimol/B1: 3.55896	Sterimol/B2: 3.71564	Sterimol/B3: 5.28536
Sterimol/B4: 6.73031	Sterimol/L: 13.8284

Surface and Volume Properties
Accessible surface: 526.354	Positive charged surface: 375.581	Negative charged surface: 150.773	Volume: 260.125
Hydrophobic surface: 438.654	Hydrophilic surface: 87.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.