MMsINC Database Search


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

MMsINC code: MMs01922727

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O=C(C)c1ccc(-n2c3nc4c(nc3c(C(=O)NCCC)c2N)cccc4)cc1

InChI:

InChI=1/C22H21N5O2/c1-3-12-24-22(29)18-19-21(26-17-7-5-4-6-16(17)25-19)27(20(18)23)15-10-8-14(9-11-15)13(2)28/h4-11H,3,12,23H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.537 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.38979	SlogP: 3.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0473975	Sterimol/B1: 2.39858	Sterimol/B2: 3.15405	Sterimol/B3: 4.42261
Sterimol/B4: 10.5639	Sterimol/L: 18.5266

Surface and Volume Properties
Accessible surface: 686.286	Positive charged surface: 418.433	Negative charged surface: 267.853	Volume: 370.5
Hydrophobic surface: 497.456	Hydrophilic surface: 188.83

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.