MMsINC Database Search


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MMsINC code: MMs03276514

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C13H20N2O/c1-3-10-15-13(14)12(16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H2,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6982 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.7306	SlogP: 2.6269	Reactive groups: 0

Topological Properties
Globularity: 0.152591	Sterimol/B1: 3.41289	Sterimol/B2: 3.90141	Sterimol/B3: 4.83968
Sterimol/B4: 7.01984	Sterimol/L: 12.3331

Surface and Volume Properties
Accessible surface: 495.761	Positive charged surface: 347.91	Negative charged surface: 147.851	Volume: 239.625
Hydrophobic surface: 408.531	Hydrophilic surface: 87.23

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.