MMsINC Database Search


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MMsINC code: MMs01794375

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

Oc1cc(N2C(=O)C(CC2=O)c2c3c(n(c2)CCCC)cccc3)ccc1

InChI:

InChI=1/C22H22N2O3/c1-2-3-11-23-14-19(17-9-4-5-10-20(17)23)18-13-21(26)24(22(18)27)15-7-6-8-16(25)12-15/h4-10,12,14,18,25H,2-3,11,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1716 kcal/mol

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

Topological Properties
Globularity: 0.0785147	Sterimol/B1: 2.3272	Sterimol/B2: 2.74254	Sterimol/B3: 4.88614
Sterimol/B4: 10.2474	Sterimol/L: 15.8352

Surface and Volume Properties
Accessible surface: 634.53	Positive charged surface: 376.871	Negative charged surface: 252.548	Volume: 354.625
Hydrophobic surface: 486.1	Hydrophilic surface: 148.43

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.