MMsINC Database Search


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MMsINC code: MMs00081759

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(CC(O)CNc1ncccc1C)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-12-6-5-9-16-15(12)17-10-13(18)11-19-14-7-3-2-4-8-14/h2-9,13,18H,10-11H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3366 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.03711	SlogP: 2.24182	Reactive groups: 0

Topological Properties
Globularity: 0.0161462	Sterimol/B1: 1.969	Sterimol/B2: 2.51805	Sterimol/B3: 3.38852
Sterimol/B4: 6.79326	Sterimol/L: 17.1711

Surface and Volume Properties
Accessible surface: 528.382	Positive charged surface: 350.964	Negative charged surface: 177.419	Volume: 263.25
Hydrophobic surface: 459.33	Hydrophilic surface: 69.052

Pharmacophoric Properties
Hydrogen bond donors: 2	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.