MMsINC Database Search


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MMsINC code: MMs00717585

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)=100.832 kcal/mol

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

Topological Properties
Globularity: 0.0732724	Sterimol/B1: 2.06476	Sterimol/B2: 2.15482	Sterimol/B3: 6.53243
Sterimol/B4: 6.95918	Sterimol/L: 18.6578

Surface and Volume Properties
Accessible surface: 636.102	Positive charged surface: 346.494	Negative charged surface: 289.608	Volume: 365.875
Hydrophobic surface: 528.397	Hydrophilic surface: 107.705

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.