MMsINC Database Search


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MMsINC code: MMs02011397

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(C(=O)N(CC)c1ccc(cc1)CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H24N2O2/c1-5-16-11-13-17(14-12-16)24(6-2)22(26)21(25)20-15(3)23(4)19-10-8-7-9-18(19)20/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.832 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.39388	SlogP: 4.64409	Reactive groups: 0

Topological Properties
Globularity: 0.0721154	Sterimol/B1: 2.93792	Sterimol/B2: 4.44052	Sterimol/B3: 5.00532
Sterimol/B4: 5.90047	Sterimol/L: 17.5789

Surface and Volume Properties
Accessible surface: 610.36	Positive charged surface: 378.904	Negative charged surface: 227.609	Volume: 356.125
Hydrophobic surface: 521.049	Hydrophilic surface: 89.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.