MMsINC Database Search


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MMsINC code: MMs01022839

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C)c1cc(N2C=C(c3c(cccc3)C2=O)C(=O)Nc2ncccc2C)ccc1

InChI:

InChI=1/C23H19N3O3/c1-15-7-6-12-24-21(15)25-22(27)20-14-26(16-8-5-9-17(13-16)29-2)23(28)19-11-4-3-10-18(19)20/h3-14H,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.957 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.91384	SlogP: 4.03862	Reactive groups: 0

Topological Properties
Globularity: 0.0409584	Sterimol/B1: 2.34686	Sterimol/B2: 3.56262	Sterimol/B3: 3.70353
Sterimol/B4: 11.3604	Sterimol/L: 17.6404

Surface and Volume Properties
Accessible surface: 643.772	Positive charged surface: 402.018	Negative charged surface: 241.753	Volume: 364.875
Hydrophobic surface: 564.872	Hydrophilic surface: 78.9

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.