MMsINC Database Search


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MMsINC code: MMs02062093

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(CC(=O)Nc1ccc(NC(=O)C)cc1)c1c2c(ccc1)C(=O)N(C=C2)CCOC

InChI:

InChI=1/C22H23N3O5/c1-15(26)23-16-6-8-17(9-7-16)24-21(27)14-30-20-5-3-4-19-18(20)10-11-25(22(19)28)12-13-29-2/h3-11H,12-14H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.05 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -4.21889	SlogP: 2.7354	Reactive groups: 0

Topological Properties
Globularity: 0.0365798	Sterimol/B1: 2.47732	Sterimol/B2: 3.67896	Sterimol/B3: 4.1636
Sterimol/B4: 8.2003	Sterimol/L: 21.9229

Surface and Volume Properties
Accessible surface: 715.785	Positive charged surface: 490.563	Negative charged surface: 225.223	Volume: 384.25
Hydrophobic surface: 590.311	Hydrophilic surface: 125.474

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.