MMsINC Database Search


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MMsINC code: MMs01020138

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)N(CC)c1ccccc1C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H22N2O3/c1-4-23(17-11-7-5-9-15(17)2)21(25)14-26-19-13-20(24)22(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)=117.52 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.57373	SlogP: 3.38202	Reactive groups: 0

Topological Properties
Globularity: 0.0643559	Sterimol/B1: 2.56599	Sterimol/B2: 3.63053	Sterimol/B3: 4.76698
Sterimol/B4: 8.17128	Sterimol/L: 16.9052

Surface and Volume Properties
Accessible surface: 603.777	Positive charged surface: 368.959	Negative charged surface: 234.818	Volume: 346.25
Hydrophobic surface: 517.102	Hydrophilic surface: 86.675

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.