MMsINC Database Search


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MMsINC code: MMs01370557

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)CN(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H22N2O/c1-3-23(15-21(24)22-18-13-11-16(2)12-14-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-14H,3,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.388 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.98773	SlogP: 4.61322	Reactive groups: 0

Topological Properties
Globularity: 0.0823082	Sterimol/B1: 2.45971	Sterimol/B2: 4.23895	Sterimol/B3: 5.68029
Sterimol/B4: 5.84497	Sterimol/L: 17.5249

Surface and Volume Properties
Accessible surface: 600.761	Positive charged surface: 368.27	Negative charged surface: 225.095	Volume: 329.75
Hydrophobic surface: 539.842	Hydrophilic surface: 60.919

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