MMsINC Database Search


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MMsINC code: MMs01268116

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)Nc1c(cccc1C)C)=O

InChI:

InChI=1/C21H21N3O4/c1-13-6-5-7-14(2)20(13)24-18(25)12-28-19(26)11-10-17-22-16-9-4-3-8-15(16)21(27)23-17/h3-9H,10-12H2,1-2H3,(H,24,25)(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6228 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.68083	SlogP: 3.03894	Reactive groups: 1

Topological Properties
Globularity: 0.0335212	Sterimol/B1: 2.29724	Sterimol/B2: 3.58816	Sterimol/B3: 5.74667
Sterimol/B4: 5.99915	Sterimol/L: 20.1358

Surface and Volume Properties
Accessible surface: 666.018	Positive charged surface: 414.447	Negative charged surface: 251.572	Volume: 357.625
Hydrophobic surface: 514.969	Hydrophilic surface: 151.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.