MMsINC Database Search


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MMsINC code: MMs00662305

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C23H21N3O/c1-14-8-11-18(16(3)12-14)23(27)26-21-13-17(10-9-15(21)2)22-24-19-6-4-5-7-20(19)25-22/h4-13H,1-3H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.204 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.56854	SlogP: 5.40746	Reactive groups: 0

Topological Properties
Globularity: 0.0211632	Sterimol/B1: 2.51727	Sterimol/B2: 3.71079	Sterimol/B3: 3.89715
Sterimol/B4: 8.00088	Sterimol/L: 19.0571

Surface and Volume Properties
Accessible surface: 651.84	Positive charged surface: 381.048	Negative charged surface: 270.792	Volume: 356.625
Hydrophobic surface: 597.94	Hydrophilic surface: 53.9

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.