MMsINC Database Search


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MMsINC code: MMs02478671

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1c-2c(ccc1)C(O)(C)C(Nc1ccccc1)c1c-2cccc1

InChI:

InChI=1/C22H21NO2/c1-22(24)18-13-8-14-19(25-2)20(18)16-11-6-7-12-17(16)21(22)23-15-9-4-3-5-10-15/h3-14,21,23-24H,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.251 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.67307	SlogP: 5.1435	Reactive groups: 0

Topological Properties
Globularity: 0.235192	Sterimol/B1: 2.20473	Sterimol/B2: 3.40901	Sterimol/B3: 6.0158
Sterimol/B4: 8.92408	Sterimol/L: 14.5753

Surface and Volume Properties
Accessible surface: 564.82	Positive charged surface: 346.901	Negative charged surface: 212.226	Volume: 331.5
Hydrophobic surface: 505.168	Hydrophilic surface: 59.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.