MMsINC Database Search


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MMsINC code: MMs00603295

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\c1ccc(cc1)C(=O)N

InChI:

InChI=1/C21H18N2O2/c22-21(24)17-10-12-19(13-11-17)23-14-18-8-4-5-9-20(18)25-15-16-6-2-1-3-7-16/h1-14H,15H2,(H2,22,24)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3956 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.38002	SlogP: 4.3815	Reactive groups: 0

Topological Properties
Globularity: 0.0775955	Sterimol/B1: 2.44834	Sterimol/B2: 3.60723	Sterimol/B3: 3.70581
Sterimol/B4: 11.2531	Sterimol/L: 15.7561

Surface and Volume Properties
Accessible surface: 599.467	Positive charged surface: 351.945	Negative charged surface: 247.522	Volume: 329.5
Hydrophobic surface: 480.762	Hydrophilic surface: 118.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.