MMsINC Database Search


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MMsINC code: MMs00563517

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC(=O)NCc1cc(nc2c1cccc2)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H22N2O2/c1-14-8-9-18(10-15(14)2)25-13-21(24)22-12-17-11-16(3)23-20-7-5-4-6-19(17)20/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3228 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.2255	SlogP: 4.12166	Reactive groups: 0

Topological Properties
Globularity: 0.06398	Sterimol/B1: 2.51149	Sterimol/B2: 5.23093	Sterimol/B3: 5.45448
Sterimol/B4: 5.68365	Sterimol/L: 18.2477

Surface and Volume Properties
Accessible surface: 640.037	Positive charged surface: 388.964	Negative charged surface: 247.129	Volume: 339.5
Hydrophobic surface: 560.424	Hydrophilic surface: 79.613

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.