MMsINC Database Search


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

MMsINC code: MMs01067128

Type: Neutral
Formula: C₂₃H₂₁N₅O₂

SMILES:

O=C1N(N=C(c2c1nn(c2C)-c1ccccc1)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C23H21N5O2/c1-15-21-16(2)28(18-9-4-3-5-10-18)25-22(21)23(30)27(24-15)14-20(29)26-13-12-17-8-6-7-11-19(17)26/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.536 kcal/mol

Physical Properties
Molecular Weight: 399.454 g/mol	logS: -4.78735	SlogP: 2.94979	Reactive groups: 0

Topological Properties
Globularity: 0.0725822	Sterimol/B1: 2.13235	Sterimol/B2: 4.06024	Sterimol/B3: 5.17289
Sterimol/B4: 8.35113	Sterimol/L: 19.8765

Surface and Volume Properties
Accessible surface: 665.35	Positive charged surface: 384.245	Negative charged surface: 281.105	Volume: 378
Hydrophobic surface: 554.255	Hydrophilic surface: 111.095

Pharmacophoric Properties
Hydrogen bond donors: 0	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.