MMsINC Database Search


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MMsINC code: MMs01460485

Type: Neutral
Formula: C₂₁H₂₂N₄O₅

SMILES:

O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C21H22N4O5/c1-5-13-11(2)16(12-8-6-7-9-14(12)23-13)20(28)30-10-15(26)17-18(22)24(3)21(29)25(4)19(17)27/h6-9H,5,10,22H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4458 kcal/mol

Physical Properties
Molecular Weight: 410.43 g/mol	logS: -4.02837	SlogP: 1.52559	Reactive groups: 1

Topological Properties
Globularity: 0.114007	Sterimol/B1: 2.41785	Sterimol/B2: 3.45074	Sterimol/B3: 5.88763
Sterimol/B4: 9.09786	Sterimol/L: 17.135

Surface and Volume Properties
Accessible surface: 674.813	Positive charged surface: 443.99	Negative charged surface: 224.335	Volume: 373.5
Hydrophobic surface: 470.811	Hydrophilic surface: 204.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.