MMsINC Database Search


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MMsINC code: MMs02382906

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C(C1N(Cc2ccccc2)C1c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H21NO/c1-17-12-14-20(15-13-17)23(25)22-21(19-10-6-3-7-11-19)24(22)16-18-8-4-2-5-9-18/h2-15,21-22H,16H2,1H3/t21-,22+,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.356 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.74624	SlogP: 5.16532	Reactive groups: 1

Topological Properties
Globularity: 0.0760958	Sterimol/B1: 3.48211	Sterimol/B2: 3.97357	Sterimol/B3: 4.2996
Sterimol/B4: 8.28219	Sterimol/L: 16.8236

Surface and Volume Properties
Accessible surface: 605.517	Positive charged surface: 343.34	Negative charged surface: 262.177	Volume: 344.25
Hydrophobic surface: 576.796	Hydrophilic surface: 28.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.