MMsINC Database Search


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MMsINC code: MMs00725401

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NCc1ccc(cc1)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-16-11-13-17(14-12-16)15-22-21(23)20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0118 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.19921	SlogP: 4.85842	Reactive groups: 0

Topological Properties
Globularity: 0.0621372	Sterimol/B1: 3.51368	Sterimol/B2: 3.80796	Sterimol/B3: 5.23465
Sterimol/B4: 5.90341	Sterimol/L: 16.484

Surface and Volume Properties
Accessible surface: 580.78	Positive charged surface: 343.198	Negative charged surface: 235.64	Volume: 314.875
Hydrophobic surface: 554.136	Hydrophilic surface: 26.644

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.