MMsINC Database Search


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MMsINC code: MMs00509211

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccc(cc1)CC)cccc2

InChI:

InChI=1/C21H17N3O3/c1-3-13-8-10-14(11-9-13)19-23-18-15-6-4-5-7-16(15)27-21(26)17(18)20(24-19)22-12(2)25/h4-11H,3H2,1-2H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4068 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.75873	SlogP: 3.86397	Reactive groups: 0

Topological Properties
Globularity: 0.0179559	Sterimol/B1: 2.03405	Sterimol/B2: 3.44149	Sterimol/B3: 5.40737
Sterimol/B4: 8.73926	Sterimol/L: 16.7883

Surface and Volume Properties
Accessible surface: 615.519	Positive charged surface: 350.816	Negative charged surface: 252.798	Volume: 332.875
Hydrophobic surface: 467.486	Hydrophilic surface: 148.033

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.