MMsINC Database Search


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MMsINC code: MMs00650928

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO/c24-22(20-14-8-3-9-15-20)23-17-16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2788 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.20461	SlogP: 4.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0995435	Sterimol/B1: 2.4223	Sterimol/B2: 3.29832	Sterimol/B3: 5.0618
Sterimol/B4: 8.72547	Sterimol/L: 16.4211

Surface and Volume Properties
Accessible surface: 611.534	Positive charged surface: 345.81	Negative charged surface: 265.723	Volume: 329.125
Hydrophobic surface: 566.977	Hydrophilic surface: 44.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.