MMsINC Database Search


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MMsINC code: MMs01635322

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C17H22N4O4/c18-16(22)12-5-9-20(10-6-12)17(23)13-3-4-14(15(11-13)21(24)25)19-7-1-2-8-19/h3-4,11-12H,1-2,5-10H2,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.795 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.28246	SlogP: 1.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0826704	Sterimol/B1: 2.65925	Sterimol/B2: 4.73851	Sterimol/B3: 4.79992
Sterimol/B4: 5.37475	Sterimol/L: 16.1365

Surface and Volume Properties
Accessible surface: 574.036	Positive charged surface: 385.711	Negative charged surface: 188.325	Volume: 315.75
Hydrophobic surface: 358.871	Hydrophilic surface: 215.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.