MMsINC Database Search


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MMsINC code: MMs00165815

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C21H17N3O4/c1-3-27-14-10-8-13(9-11-14)19-23-18-15-6-4-5-7-16(15)28-21(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)=81.8971 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -7.14718	SlogP: 3.7003	Reactive groups: 0

Topological Properties
Globularity: 0.00779558	Sterimol/B1: 2.37417	Sterimol/B2: 2.58623	Sterimol/B3: 6.12755
Sterimol/B4: 8.2854	Sterimol/L: 17.199

Surface and Volume Properties
Accessible surface: 633.018	Positive charged surface: 367.817	Negative charged surface: 253.807	Volume: 344.125
Hydrophobic surface: 478.269	Hydrophilic surface: 154.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.