MMsINC Database Search


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MMsINC code: MMs01506127

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O=C1N(CCCC(=O)N(CC(=O)Nc2ccc(cc2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H23N3O4/c1-15-9-11-16(12-10-15)23-19(26)14-24(2)20(27)8-5-13-25-21(28)17-6-3-4-7-18(17)22(25)29/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2252 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.55535	SlogP: 2.46832	Reactive groups: 0

Topological Properties
Globularity: 0.0383837	Sterimol/B1: 2.18158	Sterimol/B2: 3.0617	Sterimol/B3: 3.98702
Sterimol/B4: 9.30941	Sterimol/L: 20.5331

Surface and Volume Properties
Accessible surface: 705.9	Positive charged surface: 447.42	Negative charged surface: 258.479	Volume: 374.25
Hydrophobic surface: 558.665	Hydrophilic surface: 147.235

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.