MMsINC Database Search


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MMsINC code: MMs00986275

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)N(C)c1ccccc1CC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H22N2O3/c1-4-15-9-5-7-11-17(15)22(2)21(25)14-26-19-13-20(24)23(3)18-12-8-6-10-16(18)19/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.401 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.76174	SlogP: 3.24587	Reactive groups: 0

Topological Properties
Globularity: 0.0743581	Sterimol/B1: 2.39788	Sterimol/B2: 3.11885	Sterimol/B3: 6.09294
Sterimol/B4: 7.19967	Sterimol/L: 16.888

Surface and Volume Properties
Accessible surface: 614.279	Positive charged surface: 394.003	Negative charged surface: 220.276	Volume: 346
Hydrophobic surface: 525.866	Hydrophilic surface: 88.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.