MMsINC Database Search


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MMsINC code: MMs00607700

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C22H21NO2/c1-14(2)25-18-11-8-17(9-12-18)22(24)23-20-13-10-16-7-6-15-4-3-5-19(20)21(15)16/h3-5,8-14H,6-7H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.812 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.78335	SlogP: 4.97784	Reactive groups: 0

Topological Properties
Globularity: 0.0258348	Sterimol/B1: 2.54114	Sterimol/B2: 4.33664	Sterimol/B3: 4.4192
Sterimol/B4: 5.61442	Sterimol/L: 18.3114

Surface and Volume Properties
Accessible surface: 608.52	Positive charged surface: 365.451	Negative charged surface: 232.824	Volume: 333.875
Hydrophobic surface: 527.013	Hydrophilic surface: 81.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.