MMsINC Database Search


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MMsINC code: MMs00260907

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C22H24N2O3/c1-2-3-15-24-18-12-8-7-11-17(18)20(25)19(22(24)27)21(26)23-14-13-16-9-5-4-6-10-16/h4-12,25H,2-3,13-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2111 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.83901	SlogP: 3.46127	Reactive groups: 0

Topological Properties
Globularity: 0.030461	Sterimol/B1: 2.20679	Sterimol/B2: 2.61048	Sterimol/B3: 4.17877
Sterimol/B4: 9.64727	Sterimol/L: 19.1848

Surface and Volume Properties
Accessible surface: 667.963	Positive charged surface: 414.108	Negative charged surface: 253.855	Volume: 362
Hydrophobic surface: 543.078	Hydrophilic surface: 124.885

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.