MMsINC Database Search


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

MMsINC code: MMs01430190

Type: Neutral
Formula: C₂₁H₂₀N₄O₅

SMILES:

O(C)c1ccc(cc1NC(=O)CNC(=O)COC(=O)c1cc2nccnc2cc1)C

InChI:

InChI=1/C21H20N4O5/c1-13-3-6-18(29-2)17(9-13)25-19(26)11-24-20(27)12-30-21(28)14-4-5-15-16(10-14)23-8-7-22-15/h3-10H,11-12H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.189 kcal/mol

Physical Properties
Molecular Weight: 408.414 g/mol	logS: -3.75911	SlogP: 1.85852	Reactive groups: 0

Topological Properties
Globularity: 0.00701798	Sterimol/B1: 1.9713	Sterimol/B2: 2.38522	Sterimol/B3: 3.32105
Sterimol/B4: 8.8397	Sterimol/L: 23.0801

Surface and Volume Properties
Accessible surface: 714.417	Positive charged surface: 498.794	Negative charged surface: 215.623	Volume: 373.25
Hydrophobic surface: 532.939	Hydrophilic surface: 181.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.