MMsINC Database Search


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MMsINC code: MMs03127652

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OCCN(CC)c1ccc(cc1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O3/c1-2-19(13-14-21)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20(22)23/h3-12,21H,2,13-14H2,1H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.458 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.10137	SlogP: 3.5838	Reactive groups: 0

Topological Properties
Globularity: 0.0268304	Sterimol/B1: 2.23956	Sterimol/B2: 2.32053	Sterimol/B3: 4.28822
Sterimol/B4: 6.54064	Sterimol/L: 17.9058

Surface and Volume Properties
Accessible surface: 588.422	Positive charged surface: 332.907	Negative charged surface: 255.515	Volume: 308.125
Hydrophobic surface: 429.936	Hydrophilic surface: 158.486

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: 1

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Ions/Tautomers related molecules: no related molecules available.