MMsINC Database Search


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MMsINC code: MMs00895712

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C22H23N3O3/c1-28-17-11-7-10-16(14-17)25-22(27)19-13-6-5-12-18(19)20(24-25)21(26)23-15-8-3-2-4-9-15/h5-7,10-15H,2-4,8-9H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.85 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.60341	SlogP: 3.5086	Reactive groups: 0

Topological Properties
Globularity: 0.0526321	Sterimol/B1: 2.37754	Sterimol/B2: 2.63816	Sterimol/B3: 4.41542
Sterimol/B4: 10.828	Sterimol/L: 17.3456

Surface and Volume Properties
Accessible surface: 661.611	Positive charged surface: 449.265	Negative charged surface: 212.346	Volume: 363.625
Hydrophobic surface: 582.787	Hydrophilic surface: 78.824

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.