MMsINC Database Search


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MMsINC code: MMs03572732

Type: Neutral
Formula: C₂₁H₁₈N₄O₅

SMILES:

Oc1nc(nc2c1cccc2)CCC(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C21H18N4O5/c26-18-11-25(16-8-4-3-7-15(16)23-18)19(27)12-30-20(28)10-9-17-22-14-6-2-1-5-13(14)21(29)24-17/h1-8H,9-12H2,(H,23,26)(H,22,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7259 kcal/mol

Physical Properties
Molecular Weight: 406.398 g/mol	logS: -4.48204	SlogP: 1.79647	Reactive groups: 1

Topological Properties
Globularity: 0.0447743	Sterimol/B1: 3.54258	Sterimol/B2: 4.41665	Sterimol/B3: 5.47586
Sterimol/B4: 5.99449	Sterimol/L: 21.0781

Surface and Volume Properties
Accessible surface: 678.679	Positive charged surface: 404.67	Negative charged surface: 268.473	Volume: 360.375
Hydrophobic surface: 442.559	Hydrophilic surface: 236.12

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

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Ions/Tautomers related molecules: no related molecules available.