MMsINC Database Search


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MMsINC code: MMs01580459

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)CC(=O)NC(=O)NCCC

InChI:

InChI=1/C22H21N3O4/c1-2-12-23-22(28)25-20(26)14-29-21(27)17-13-19(15-8-4-3-5-9-15)24-18-11-7-6-10-16(17)18/h3-11,13H,2,12,14H2,1H3,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8225 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.68041	SlogP: 3.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0046436	Sterimol/B1: 2.42456	Sterimol/B2: 2.62557	Sterimol/B3: 6.59743
Sterimol/B4: 7.61506	Sterimol/L: 20.4678

Surface and Volume Properties
Accessible surface: 691.405	Positive charged surface: 417.867	Negative charged surface: 262.503	Volume: 372.25
Hydrophobic surface: 518.585	Hydrophilic surface: 172.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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.