MMsINC Database Search


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

MMsINC code: MMs02960801

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O(C)c1c(OC)cc(-n2c3c(nc2)cc(cc3)C(=O)NCc2cccnc2)cc1OC

InChI:

InChI=1/C23H22N4O4/c1-29-20-10-17(11-21(30-2)22(20)31-3)27-14-26-18-9-16(6-7-19(18)27)23(28)25-13-15-5-4-8-24-12-15/h4-12,14H,13H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.185 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -4.32948	SlogP: 3.6427	Reactive groups: 0

Topological Properties
Globularity: 0.0615258	Sterimol/B1: 2.13253	Sterimol/B2: 3.25482	Sterimol/B3: 5.88599
Sterimol/B4: 7.75257	Sterimol/L: 18.8343

Surface and Volume Properties
Accessible surface: 719.151	Positive charged surface: 537.69	Negative charged surface: 181.461	Volume: 397.375
Hydrophobic surface: 607.996	Hydrophilic surface: 111.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.