MMsINC Database Search


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MMsINC code: MMs01386493

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1COc1ncnc2c1cccc2)C(=O)C

InChI:

InChI=1/C18H16N2O3/c1-12(21)13-7-8-17(22-2)14(9-13)10-23-18-15-5-3-4-6-16(15)19-11-20-18/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9441 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.62661	SlogP: 3.6864	Reactive groups: 0

Topological Properties
Globularity: 0.00864326	Sterimol/B1: 2.37389	Sterimol/B2: 2.44141	Sterimol/B3: 2.51179
Sterimol/B4: 9.54273	Sterimol/L: 14.5619

Surface and Volume Properties
Accessible surface: 558.233	Positive charged surface: 362.667	Negative charged surface: 190.529	Volume: 294.625
Hydrophobic surface: 438.71	Hydrophilic surface: 119.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.