MMsINC Database Search


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MMsINC code: MMs01059899

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCCc1ccccc1C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-14-7-5-6-8-17(14)11-12-22-21(24)18-9-10-20-19(13-18)15(2)16(3)23(20)4/h5-10,13H,11-12H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5208 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.49207	SlogP: 4.43523	Reactive groups: 0

Topological Properties
Globularity: 0.044173	Sterimol/B1: 2.26024	Sterimol/B2: 4.3399	Sterimol/B3: 4.87353
Sterimol/B4: 6.19393	Sterimol/L: 19.3377

Surface and Volume Properties
Accessible surface: 616.035	Positive charged surface: 378.548	Negative charged surface: 232.26	Volume: 338.875
Hydrophobic surface: 566.686	Hydrophilic surface: 49.349

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.