MMsINC Database Search


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MMsINC code: MMs01424436

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.509 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -6.01144	SlogP: 3.5403	Reactive groups: 0

Topological Properties
Globularity: 0.0746158	Sterimol/B1: 2.54181	Sterimol/B2: 3.91368	Sterimol/B3: 6.04412
Sterimol/B4: 6.89874	Sterimol/L: 19.7395

Surface and Volume Properties
Accessible surface: 667.872	Positive charged surface: 392.051	Negative charged surface: 267.387	Volume: 370.375
Hydrophobic surface: 458.098	Hydrophilic surface: 209.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.