MMsINC Database Search


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MMsINC code: MMs02749828

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccccc1)c1ccccc1)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H18N2O3/c25-22(15-14-18-10-7-13-21(16-18)24(26)27)23(20-11-5-2-6-12-20)17-19-8-3-1-4-9-19/h1-16H,17H2/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.884 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.31283	SlogP: 5.1078	Reactive groups: 0

Topological Properties
Globularity: 0.0924059	Sterimol/B1: 2.45266	Sterimol/B2: 3.28488	Sterimol/B3: 5.39651
Sterimol/B4: 8.65482	Sterimol/L: 16.9254

Surface and Volume Properties
Accessible surface: 623.403	Positive charged surface: 306.469	Negative charged surface: 316.935	Volume: 346.125
Hydrophobic surface: 511.939	Hydrophilic surface: 111.464

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.