MMsINC Database Search


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MMsINC code: MMs03172729

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCCC1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.352 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.78017	SlogP: 3.7925	Reactive groups: 0

Topological Properties
Globularity: 0.0325985	Sterimol/B1: 2.73448	Sterimol/B2: 3.70267	Sterimol/B3: 4.13333
Sterimol/B4: 8.86672	Sterimol/L: 19.4411

Surface and Volume Properties
Accessible surface: 661.63	Positive charged surface: 471.657	Negative charged surface: 189.974	Volume: 367
Hydrophobic surface: 600.378	Hydrophilic surface: 61.252

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.