MMsINC Database Search


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

MMsINC code: MMs01014018

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)CN1N=C(n2c(cc3c2cccc3)C1=O)CC

InChI:

InChI=1/C22H22N4O3/c1-3-20-24-25(14-21(27)23-13-15-7-6-9-17(11-15)29-2)22(28)19-12-16-8-4-5-10-18(16)26(19)20/h4-12H,3,13-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.345 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.70467	SlogP: 3.2601	Reactive groups: 0

Topological Properties
Globularity: 0.021732	Sterimol/B1: 2.4663	Sterimol/B2: 3.25239	Sterimol/B3: 3.4218
Sterimol/B4: 8.28141	Sterimol/L: 21.0926

Surface and Volume Properties
Accessible surface: 690.951	Positive charged surface: 436.512	Negative charged surface: 248.477	Volume: 374.25
Hydrophobic surface: 552.004	Hydrophilic surface: 138.947

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.