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MMsINC code: MMs01603398

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

Oc1ccc(N2CCN(CC2)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H20N4O4/c23-17-7-5-15(6-8-17)21-11-9-20(10-12-21)13-18(24)19-14-1-3-16(4-2-14)22(25)26/h1-8,23H,9-13H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.811 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -3.78373	SlogP: 2.0611	Reactive groups: 0

Topological Properties
Globularity: 0.0470959	Sterimol/B1: 2.58258	Sterimol/B2: 4.3977	Sterimol/B3: 4.46358
Sterimol/B4: 4.86401	Sterimol/L: 20.3189

Surface and Volume Properties
Accessible surface: 616.668	Positive charged surface: 375.575	Negative charged surface: 241.093	Volume: 327.625
Hydrophobic surface: 432.788	Hydrophilic surface: 183.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01603399
ENAMINE-ZINC05262078