MMsINC Database Search


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MMsINC code: MMs00097275

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-5-18-15(4)20(17-8-6-7-9-19(17)23-18)21(24)22-16-11-10-13(2)14(3)12-16/h6-12H,5H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.581 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.56688	SlogP: 4.97473	Reactive groups: 0

Topological Properties
Globularity: 0.0736514	Sterimol/B1: 2.38809	Sterimol/B2: 2.64537	Sterimol/B3: 5.07629
Sterimol/B4: 8.79909	Sterimol/L: 15.3431

Surface and Volume Properties
Accessible surface: 593.717	Positive charged surface: 353.175	Negative charged surface: 235.879	Volume: 327
Hydrophobic surface: 522.147	Hydrophilic surface: 71.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.