MMsINC Database Search


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MMsINC code: MMs03262351

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C1N(C(C(C1)c1ccccc1)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H21NO/c1-17-12-14-19(15-13-17)23-21(18-8-4-2-5-9-18)16-22(25)24(23)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0367 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.45749	SlogP: 5.35232	Reactive groups: 0

Topological Properties
Globularity: 0.207542	Sterimol/B1: 2.93418	Sterimol/B2: 4.15596	Sterimol/B3: 4.51725
Sterimol/B4: 9.18408	Sterimol/L: 14.9436

Surface and Volume Properties
Accessible surface: 590.118	Positive charged surface: 320.603	Negative charged surface: 269.516	Volume: 339.25
Hydrophobic surface: 564.622	Hydrophilic surface: 25.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.