MMsINC Database Search


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MMsINC code: MMs00227543

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H21NO/c1-16-13-14-20(15-17(16)2)22(24)23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5615 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.01465	SlogP: 4.91834	Reactive groups: 0

Topological Properties
Globularity: 0.122407	Sterimol/B1: 3.68468	Sterimol/B2: 4.47298	Sterimol/B3: 4.74366
Sterimol/B4: 6.89862	Sterimol/L: 14.8482

Surface and Volume Properties
Accessible surface: 602.261	Positive charged surface: 328.984	Negative charged surface: 273.277	Volume: 331.625
Hydrophobic surface: 571.767	Hydrophilic surface: 30.494

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.