MMsINC Database Search


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MMsINC code: MMs01710161

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O3/c1-23-14-6-4-5-13(9-14)10-19-17(22)11-24-18-15-7-2-3-8-16(15)20-12-21-18/h2-9,12H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3908 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.48691	SlogP: 2.6	Reactive groups: 0

Topological Properties
Globularity: 0.0382035	Sterimol/B1: 2.39594	Sterimol/B2: 4.01805	Sterimol/B3: 5.27632
Sterimol/B4: 5.53882	Sterimol/L: 19.6102

Surface and Volume Properties
Accessible surface: 604.43	Positive charged surface: 410.21	Negative charged surface: 189.05	Volume: 307
Hydrophobic surface: 464.792	Hydrophilic surface: 139.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.