MMsINC Database Search


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MMsINC code: MMs01069676

Type: Neutral
Formula: C₂₂H₁₉N₅O₄

SMILES:

o1c2c(cccc2)c(NC(=O)c2occc2)c1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H19N5O4/c28-20(17-7-3-14-30-17)25-18-15-5-1-2-6-16(15)31-19(18)21(29)26-10-12-27(13-11-26)22-23-8-4-9-24-22/h1-9,14H,10-13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.954 kcal/mol

Physical Properties
Molecular Weight: 417.425 g/mol	logS: -6.12002	SlogP: 3.0305	Reactive groups: 0

Topological Properties
Globularity: 0.0423181	Sterimol/B1: 3.20916	Sterimol/B2: 3.33177	Sterimol/B3: 4.05926
Sterimol/B4: 10.0934	Sterimol/L: 19.2095

Surface and Volume Properties
Accessible surface: 677.183	Positive charged surface: 462.526	Negative charged surface: 209.48	Volume: 375.375
Hydrophobic surface: 579.643	Hydrophilic surface: 97.54

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: 0

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Ions/Tautomers related molecules: no related molecules available.