MMsINC Database Search


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MMsINC code: MMs00270787

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1c(cccc1C)C)cccc2

InChI:

InChI=1/C22H24N2O3/c1-4-5-13-24-17-12-7-6-11-16(17)20(25)18(22(24)27)21(26)23-19-14(2)9-8-10-15(19)3/h6-12,25H,4-5,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.554 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.15444	SlogP: 4.35794	Reactive groups: 0

Topological Properties
Globularity: 0.035224	Sterimol/B1: 2.28059	Sterimol/B2: 2.40338	Sterimol/B3: 3.90075
Sterimol/B4: 9.5557	Sterimol/L: 16.9399

Surface and Volume Properties
Accessible surface: 627.226	Positive charged surface: 389.708	Negative charged surface: 237.519	Volume: 360
Hydrophobic surface: 529.477	Hydrophilic surface: 97.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.