MMsINC Database Search


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MMsINC code: MMs03187769

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C18H18N2O2/c1-19(2)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(14-10-16)20(21)22/h3-14H,1-2H3/b5-3+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.47 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -6.10942	SlogP: 4.3874	Reactive groups: 0

Topological Properties
Globularity: 0.00291926	Sterimol/B1: 2.37545	Sterimol/B2: 2.51556	Sterimol/B3: 3.40901
Sterimol/B4: 4.91233	Sterimol/L: 20.3731

Surface and Volume Properties
Accessible surface: 577.344	Positive charged surface: 311.379	Negative charged surface: 265.964	Volume: 299.125
Hydrophobic surface: 491.142	Hydrophilic surface: 86.202

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

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Ions/Tautomers related molecules: no related molecules available.