MMsINC Database Search


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MMsINC code: MMs02565193

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

Oc1ccc(cc1)/C(/NNC(=O)C(c1ccccc1)c1ccccc1)=C\C

InChI:

InChI=1/C23H22N2O2/c1-2-21(17-13-15-20(26)16-14-17)24-25-23(27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-16,22,24,26H,1H3,(H,25,27)/b21-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.606 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.91691	SlogP: 4.2059	Reactive groups: 0

Topological Properties
Globularity: 0.109859	Sterimol/B1: 3.14377	Sterimol/B2: 3.43778	Sterimol/B3: 5.64552
Sterimol/B4: 7.57879	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 656.752	Positive charged surface: 375.397	Negative charged surface: 281.355	Volume: 360.5
Hydrophobic surface: 550.295	Hydrophilic surface: 106.457

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.