MMsINC Database Search


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MMsINC code: MMs02157279

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(c1c(nc(nc1OC(=O)N(C)C)-c1ccccc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5005 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.93607	SlogP: 4.61314	Reactive groups: 0

Topological Properties
Globularity: 0.118811	Sterimol/B1: 2.47011	Sterimol/B2: 4.15383	Sterimol/B3: 6.33521
Sterimol/B4: 8.62643	Sterimol/L: 16.8291

Surface and Volume Properties
Accessible surface: 650.161	Positive charged surface: 435.929	Negative charged surface: 209.378	Volume: 355.5
Hydrophobic surface: 605.806	Hydrophilic surface: 44.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.