MMsINC Database Search


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MMsINC code: MMs00850576

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)NC(CC)C

InChI:

InChI=1/C15H18N2O3/c1-4-10(2)16-15(18)12-9-14(20-17-12)11-7-5-6-8-13(11)19-3/h5-10H,4H2,1-3H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7091 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.63203	SlogP: 2.8785	Reactive groups: 0

Topological Properties
Globularity: 0.0596798	Sterimol/B1: 2.29615	Sterimol/B2: 3.83303	Sterimol/B3: 5.53541
Sterimol/B4: 6.0382	Sterimol/L: 16.1442

Surface and Volume Properties
Accessible surface: 539.725	Positive charged surface: 355.334	Negative charged surface: 184.391	Volume: 270.75
Hydrophobic surface: 425.608	Hydrophilic surface: 114.117

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.