MMsINC Database Search


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MMsINC code: MMs00036068

Type: Neutral
Formula: C₁₇H₂₂N₄O₅

SMILES:

O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C)C)C

InChI:

InChI=1/C17H22N4O5/c1-11(17(25)26-3)19-15(23)14-10-20(7-8-21(14)12(2)22)16(24)13-5-4-6-18-9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,23)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.468 kcal/mol

Physical Properties
Molecular Weight: 362.386 g/mol	logS: -1.29761	SlogP: -0.5678	Reactive groups: 0

Topological Properties
Globularity: 0.0448859	Sterimol/B1: 2.96814	Sterimol/B2: 3.71261	Sterimol/B3: 4.65499
Sterimol/B4: 6.02313	Sterimol/L: 18.7125

Surface and Volume Properties
Accessible surface: 612.918	Positive charged surface: 451.385	Negative charged surface: 161.533	Volume: 332.125
Hydrophobic surface: 463.903	Hydrophilic surface: 149.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.