MMsINC Database Search


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MMsINC code: MMs02468404

Type: Neutral
Formula: C₁₇H₂₆N₄O₅

SMILES:

O=C(N(CC)CC)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1

InChI:

InChI=1/C17H26N4O5/c1-5-9-19(10-6-2)16-14(20(23)24)11-13(12-15(16)21(25)26)17(22)18(7-3)8-4/h11-12H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.786 kcal/mol

Physical Properties
Molecular Weight: 366.418 g/mol	logS: -4.64527	SlogP: 3.6114	Reactive groups: 0

Topological Properties
Globularity: 0.164123	Sterimol/B1: 2.51347	Sterimol/B2: 2.62071	Sterimol/B3: 6.94029
Sterimol/B4: 7.6397	Sterimol/L: 15.4952

Surface and Volume Properties
Accessible surface: 604.421	Positive charged surface: 362.472	Negative charged surface: 241.949	Volume: 342.375
Hydrophobic surface: 382.134	Hydrophilic surface: 222.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.