MMsINC Database Search


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MMsINC code: MMs00085589

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N1CCCC1)c3ccc2)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c25-21-17-10-6-9-16-19(23-13-4-5-14-23)12-11-18(20(16)17)22(26)24(21)15-7-2-1-3-8-15/h1-3,6-12H,4-5,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.704 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.11626	SlogP: 4.2406	Reactive groups: 0

Topological Properties
Globularity: 0.0589464	Sterimol/B1: 3.27994	Sterimol/B2: 3.61626	Sterimol/B3: 3.63741
Sterimol/B4: 6.77871	Sterimol/L: 17.2446

Surface and Volume Properties
Accessible surface: 575.782	Positive charged surface: 352.66	Negative charged surface: 212.273	Volume: 330.5
Hydrophobic surface: 499.446	Hydrophilic surface: 76.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.