MMsINC Database Search


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MMsINC code: MMs01320805

Type: Neutral
Formula: C₂₂H₂₂N₄O₅

SMILES:

O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C22H22N4O5/c1-25-19(23)18(20(28)26(2)22(25)30)16(27)11-31-21(29)17-12-7-3-5-9-14(12)24-15-10-6-4-8-13(15)17/h3,5,7,9H,4,6,8,10-11,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.309 kcal/mol

Physical Properties
Molecular Weight: 422.441 g/mol	logS: -4.44155	SlogP: 1.53354	Reactive groups: 1

Topological Properties
Globularity: 0.107206	Sterimol/B1: 2.52615	Sterimol/B2: 5.90385	Sterimol/B3: 6.30945
Sterimol/B4: 6.89642	Sterimol/L: 16.874

Surface and Volume Properties
Accessible surface: 669.12	Positive charged surface: 465.01	Negative charged surface: 198.969	Volume: 378
Hydrophobic surface: 488.303	Hydrophilic surface: 180.817

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.