MMsINC Database Search


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MMsINC code: MMs03508691

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O=C(Nc1cc(NC(=O)CCCCC)ccc1[N+](=O)[O-])CCCCC

InChI:

InChI=1/C18H27N3O4/c1-3-5-7-9-17(22)19-14-11-12-16(21(24)25)15(13-14)20-18(23)10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5442 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -6.08887	SlogP: 4.6324	Reactive groups: 0

Topological Properties
Globularity: 0.0184559	Sterimol/B1: 2.87034	Sterimol/B2: 3.16662	Sterimol/B3: 3.51796
Sterimol/B4: 10.1342	Sterimol/L: 20.9496

Surface and Volume Properties
Accessible surface: 683.446	Positive charged surface: 466.505	Negative charged surface: 216.94	Volume: 344.5
Hydrophobic surface: 488.919	Hydrophilic surface: 194.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.