MMsINC Database Search


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MMsINC code: MMs00911529

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(C)c1cc(NC(=O)CNC(=O)CN2C(=Cc3c(cccc3)C2=O)C)ccc1OC

InChI:

InChI=1/C22H23N3O5/c1-14-10-15-6-4-5-7-17(15)22(28)25(14)13-21(27)23-12-20(26)24-16-8-9-18(29-2)19(11-16)30-3/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.857 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -4.39591	SlogP: 2.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0333859	Sterimol/B1: 2.24268	Sterimol/B2: 2.24275	Sterimol/B3: 4.96451
Sterimol/B4: 7.86823	Sterimol/L: 22.0869

Surface and Volume Properties
Accessible surface: 705.174	Positive charged surface: 479.007	Negative charged surface: 226.167	Volume: 384.125
Hydrophobic surface: 564.564	Hydrophilic surface: 140.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.