MMsINC Database Search


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MMsINC code: MMs00986555

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)NCc1ccc(cc1)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-3-23-18-7-5-4-6-17(18)19(12-21(23)25)26-14-20(24)22-13-16-10-8-15(2)9-11-16/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6476 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.93721	SlogP: 3.30182	Reactive groups: 0

Topological Properties
Globularity: 0.0276447	Sterimol/B1: 2.33465	Sterimol/B2: 2.85426	Sterimol/B3: 4.4478
Sterimol/B4: 7.9156	Sterimol/L: 19.6707

Surface and Volume Properties
Accessible surface: 647.429	Positive charged surface: 402.004	Negative charged surface: 245.425	Volume: 347.125
Hydrophobic surface: 531.903	Hydrophilic surface: 115.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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.