MMsINC Database Search


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MMsINC code: MMs00287698

Type: Neutral
Formula: C₁₇H₂₂N₄O₅

SMILES:

OC(C12CN(CN(C1)CN(C2)C(=O)C)C(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H22N4O5/c1-12(22)19-8-17(7-18(10-19)11-20(9-17)13(2)23)16(24)14-3-5-15(6-4-14)21(25)26/h3-6,16,24H,7-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0368 kcal/mol

Physical Properties
Molecular Weight: 362.386 g/mol	logS: -1.65147	SlogP: 0.6513	Reactive groups: 0

Topological Properties
Globularity: 0.270104	Sterimol/B1: 2.40905	Sterimol/B2: 2.66365	Sterimol/B3: 5.27695
Sterimol/B4: 7.51774	Sterimol/L: 13.2168

Surface and Volume Properties
Accessible surface: 520.858	Positive charged surface: 301.58	Negative charged surface: 219.278	Volume: 322.875
Hydrophobic surface: 334.972	Hydrophilic surface: 185.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.