MMsINC Database Search


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MMsINC code: MMs00668937

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C\c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C23H21N3O2/c1-16-13-19(17(2)25(16)15-18-9-5-3-6-10-18)14-21-22(27)26(23(28)24-21)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3,(H,24,28)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.37 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.92953	SlogP: 4.51694	Reactive groups: 0

Topological Properties
Globularity: 0.129265	Sterimol/B1: 2.3281	Sterimol/B2: 4.284	Sterimol/B3: 6.24568
Sterimol/B4: 7.61088	Sterimol/L: 15.8375

Surface and Volume Properties
Accessible surface: 626.164	Positive charged surface: 361.217	Negative charged surface: 264.948	Volume: 364.375
Hydrophobic surface: 522.321	Hydrophilic surface: 103.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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.