MMsINC Database Search


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MMsINC code: MMs01302825

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C(=O)c1ccc(N\2Cc3c(cccc3)/C/2=N/C(=O)c2ccncc2)cc1)CC

InChI:

InChI=1/C23H19N3O3/c1-2-29-23(28)17-7-9-19(10-8-17)26-15-18-5-3-4-6-20(18)21(26)25-22(27)16-11-13-24-14-12-16/h3-14H,2,15H2,1H3/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.518 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.07206	SlogP: 4.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0607807	Sterimol/B1: 2.50444	Sterimol/B2: 3.9655	Sterimol/B3: 4.8937
Sterimol/B4: 6.8692	Sterimol/L: 18.3193

Surface and Volume Properties
Accessible surface: 628.536	Positive charged surface: 415.165	Negative charged surface: 213.371	Volume: 366.875
Hydrophobic surface: 519.651	Hydrophilic surface: 108.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.