MMsINC Database Search


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MMsINC code: MMs00784887

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4368 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.88199	SlogP: 5.40746	Reactive groups: 0

Topological Properties
Globularity: 0.008631	Sterimol/B1: 2.55626	Sterimol/B2: 2.58031	Sterimol/B3: 3.21786
Sterimol/B4: 5.9912	Sterimol/L: 21.9896

Surface and Volume Properties
Accessible surface: 659.258	Positive charged surface: 377.458	Negative charged surface: 281.8	Volume: 355.5
Hydrophobic surface: 587.432	Hydrophilic surface: 71.826

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.