MMsINC Database Search


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MMsINC code: MMs01793730

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

Oc1ccc(N2C(=O)C(CC2=O)c2c3c(n(c2)CCCC)cccc3)cc1

InChI:

InChI=1/C22H22N2O3/c1-2-3-12-23-14-19(17-6-4-5-7-20(17)23)18-13-21(26)24(22(18)27)15-8-10-16(25)11-9-15/h4-11,14,18,25H,2-3,12-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.146 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.46914	SlogP: 4.4605	Reactive groups: 0

Topological Properties
Globularity: 0.077667	Sterimol/B1: 2.36961	Sterimol/B2: 3.68934	Sterimol/B3: 4.15448
Sterimol/B4: 10.0209	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 642.595	Positive charged surface: 384.694	Negative charged surface: 253.319	Volume: 354.125
Hydrophobic surface: 495.407	Hydrophilic surface: 147.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.