MMsINC Database Search


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MMsINC code: MMs01621543

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NCCc1ccccc1)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.337 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.84823	SlogP: 4.25494	Reactive groups: 0

Topological Properties
Globularity: 0.0619174	Sterimol/B1: 2.25016	Sterimol/B2: 3.61671	Sterimol/B3: 3.64443
Sterimol/B4: 6.21378	Sterimol/L: 20.2088

Surface and Volume Properties
Accessible surface: 628.831	Positive charged surface: 353.996	Negative charged surface: 263.764	Volume: 332.75
Hydrophobic surface: 585.069	Hydrophilic surface: 43.762

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.