MMsINC Database Search


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MMsINC code: MMs03211360

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(c1cc(ccc1)C(C(=O)Nc1ncccc1)C)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-15(21(25)23-19-12-5-6-13-22-19)17-10-7-11-18(14-17)20(24)16-8-3-2-4-9-16/h2-15H,1H3,(H,22,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.399 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.74404	SlogP: 4.0548	Reactive groups: 0

Topological Properties
Globularity: 0.06586	Sterimol/B1: 2.30679	Sterimol/B2: 3.96482	Sterimol/B3: 4.30389
Sterimol/B4: 7.86182	Sterimol/L: 18.5316

Surface and Volume Properties
Accessible surface: 601.951	Positive charged surface: 355.365	Negative charged surface: 246.586	Volume: 327.375
Hydrophobic surface: 501.365	Hydrophilic surface: 100.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.