MMsINC Database Search


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MMsINC code: MMs01014879

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C21H21N3O3/c1-27-16-8-5-14(6-9-16)12-20(25)22-15-7-10-18-17(13-15)21(26)24-11-3-2-4-19(24)23-18/h5-10,13H,2-4,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5795 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.6016	SlogP: 3.54607	Reactive groups: 0

Topological Properties
Globularity: 0.0468559	Sterimol/B1: 2.25764	Sterimol/B2: 2.39272	Sterimol/B3: 5.17252
Sterimol/B4: 8.33387	Sterimol/L: 18.5627

Surface and Volume Properties
Accessible surface: 633.734	Positive charged surface: 452.157	Negative charged surface: 181.576	Volume: 344.625
Hydrophobic surface: 534.295	Hydrophilic surface: 99.439

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.