MMsINC Database Search


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MMsINC code: MMs00563056

Type: Neutral
Formula: C₁₉H₂₈N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c(NC2CCCCC2)c(C)c1NC1CCCCC1

InChI:

InChI=1/C19H28N4O4/c1-13-18(20-14-8-4-2-5-9-14)16(22(24)25)12-17(23(26)27)19(13)21-15-10-6-3-7-11-15/h12,14-15,20-21H,2-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.719 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -5.66101	SlogP: 5.30062	Reactive groups: 0

Topological Properties
Globularity: 0.114617	Sterimol/B1: 2.12209	Sterimol/B2: 4.54161	Sterimol/B3: 5.37958
Sterimol/B4: 6.06442	Sterimol/L: 15.2467

Surface and Volume Properties
Accessible surface: 579.669	Positive charged surface: 360.748	Negative charged surface: 218.92	Volume: 350.875
Hydrophobic surface: 435.205	Hydrophilic surface: 144.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.