MMsINC Database Search


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MMsINC code: MMs03839851

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C17H24N2O3/c1-2-3-4-5-6-7-8-9-13-17(20)18-15-11-10-12-16(14-15)19(21)22/h2,10-12,14H,1,3-9,13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5536 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -6.35549	SlogP: 4.8401	Reactive groups: 0

Topological Properties
Globularity: 0.015048	Sterimol/B1: 2.69978	Sterimol/B2: 3.47994	Sterimol/B3: 4.1492
Sterimol/B4: 4.36001	Sterimol/L: 23.3057

Surface and Volume Properties
Accessible surface: 628.919	Positive charged surface: 394.335	Negative charged surface: 234.584	Volume: 311.75
Hydrophobic surface: 452.052	Hydrophilic surface: 176.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.