MMsINC Database Search


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MMsINC code: MMs02382905

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5499 kcal/mol

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

Topological Properties
Globularity: 0.104499	Sterimol/B1: 2.79852	Sterimol/B2: 3.73539	Sterimol/B3: 4.02605
Sterimol/B4: 7.35278	Sterimol/L: 16.7437

Surface and Volume Properties
Accessible surface: 601.336	Positive charged surface: 355.403	Negative charged surface: 245.934	Volume: 344.375
Hydrophobic surface: 568.945	Hydrophilic surface: 32.391

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.