MMsINC Database Search


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MMsINC code: MMs01618373

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(=O)CN(C(=O)Cc2c3c(ccc2)cccc3)C)ccc1

InChI:

InChI=1/C22H22N2O3/c1-24(15-21(25)23-18-10-6-11-19(14-18)27-2)22(26)13-17-9-5-8-16-7-3-4-12-20(16)17/h3-12,14H,13,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.069 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.41118	SlogP: 3.48797	Reactive groups: 0

Topological Properties
Globularity: 0.0508674	Sterimol/B1: 2.18249	Sterimol/B2: 2.47783	Sterimol/B3: 4.9124
Sterimol/B4: 9.1756	Sterimol/L: 18.8461

Surface and Volume Properties
Accessible surface: 643.169	Positive charged surface: 427.02	Negative charged surface: 207.829	Volume: 359.5
Hydrophobic surface: 575.141	Hydrophilic surface: 68.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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.