MMsINC Database Search


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MMsINC code: MMs03236115

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C(N(CCc1ccccc1)c1cc([N+](=O)[O-])ccc1)CCC

InChI:

InChI=1/C18H20N2O3/c1-2-7-18(21)19(13-12-15-8-4-3-5-9-15)16-10-6-11-17(14-16)20(22)23/h3-6,8-11,14H,2,7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3735 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.82493	SlogP: 3.97057	Reactive groups: 0

Topological Properties
Globularity: 0.10542	Sterimol/B1: 2.5038	Sterimol/B2: 4.23999	Sterimol/B3: 4.56238
Sterimol/B4: 8.73255	Sterimol/L: 15.1275

Surface and Volume Properties
Accessible surface: 584.713	Positive charged surface: 321.833	Negative charged surface: 262.88	Volume: 310.375
Hydrophobic surface: 454.348	Hydrophilic surface: 130.365

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.