MMsINC Database Search


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MMsINC code: MMs01922983

Type: Neutral
Formula: C₂₁H₂₃N₅O₄

SMILES:

O(C(=O)c1cnc(nc1Nc1ccc(cc1)C(OCC)=O)-n1nc(cc1C)C)CC

InChI:

InChI=1/C21H23N5O4/c1-5-29-19(27)15-7-9-16(10-8-15)23-18-17(20(28)30-6-2)12-22-21(24-18)26-14(4)11-13(3)25-26/h7-12H,5-6H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.036 kcal/mol

Physical Properties
Molecular Weight: 409.446 g/mol	logS: -5.01963	SlogP: 3.37614	Reactive groups: 0

Topological Properties
Globularity: 0.0153966	Sterimol/B1: 2.53818	Sterimol/B2: 3.24486	Sterimol/B3: 5.02933
Sterimol/B4: 8.23259	Sterimol/L: 19.8307

Surface and Volume Properties
Accessible surface: 724.177	Positive charged surface: 500.181	Negative charged surface: 223.997	Volume: 386.875
Hydrophobic surface: 562.317	Hydrophilic surface: 161.86

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.