MMsINC Database Search


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MMsINC code: MMs00410895

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cccc(C)c2C)C1=O

InChI:

InChI=1/C22H24N2O3/c1-5-24(6-2)17-11-10-16-12-18(22(26)27-20(16)13-17)21(25)23-19-9-7-8-14(3)15(19)4/h7-13H,5-6H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.101 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.99324	SlogP: 4.09074	Reactive groups: 0

Topological Properties
Globularity: 0.0232696	Sterimol/B1: 2.03272	Sterimol/B2: 3.40092	Sterimol/B3: 4.70103
Sterimol/B4: 5.95862	Sterimol/L: 19.6342

Surface and Volume Properties
Accessible surface: 636.619	Positive charged surface: 393	Negative charged surface: 243.62	Volume: 362.125
Hydrophobic surface: 498.197	Hydrophilic surface: 138.422

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.