MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01393794

Type: Neutral
Formula: C₂₂H₂₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(Cc2ccccc2)C(N)=C1C(=O)CN1CC(=O)Nc2c1cccc2

InChI:

InChI=1/C22H21N5O4/c1-25-21(30)19(20(23)27(22(25)31)11-14-7-3-2-4-8-14)17(28)12-26-13-18(29)24-15-9-5-6-10-16(15)26/h2-10H,11-13,23H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.19 kcal/mol

Physical Properties
Molecular Weight: 419.441 g/mol	logS: -4.42871	SlogP: 1.5451	Reactive groups: 1

Topological Properties
Globularity: 0.0989469	Sterimol/B1: 2.30404	Sterimol/B2: 3.2806	Sterimol/B3: 4.92784
Sterimol/B4: 8.67843	Sterimol/L: 17.8748

Surface and Volume Properties
Accessible surface: 654.232	Positive charged surface: 417.654	Negative charged surface: 236.578	Volume: 377.625
Hydrophobic surface: 469.615	Hydrophilic surface: 184.617

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.