MMsINC Database Search


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MMsINC code: MMs00435178

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

OC(C(=O)NNCCC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-2-13-18-19-16(20)17(21,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,18,21H,2,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.143 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.32264	SlogP: 2.2648	Reactive groups: 0

Topological Properties
Globularity: 0.137407	Sterimol/B1: 3.71742	Sterimol/B2: 4.07361	Sterimol/B3: 4.54987
Sterimol/B4: 6.79906	Sterimol/L: 15.2479

Surface and Volume Properties
Accessible surface: 556.067	Positive charged surface: 342.635	Negative charged surface: 213.432	Volume: 290.5
Hydrophobic surface: 458.259	Hydrophilic surface: 97.808

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