MMsINC Database Search


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MMsINC code: MMs02149175

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2ccc(cc2)CCC)cc1C(OC)=O

InChI:

InChI=1/C22H26N2O4/c1-3-4-16-5-7-17(8-6-16)21(25)23-18-9-10-20(19(15-18)22(26)27-2)24-11-13-28-14-12-24/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.213 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.45985	SlogP: 3.51457	Reactive groups: 0

Topological Properties
Globularity: 0.0346589	Sterimol/B1: 2.78479	Sterimol/B2: 4.36685	Sterimol/B3: 4.55767
Sterimol/B4: 6.4448	Sterimol/L: 20.487

Surface and Volume Properties
Accessible surface: 691.863	Positive charged surface: 510.72	Negative charged surface: 181.143	Volume: 376.75
Hydrophobic surface: 586.339	Hydrophilic surface: 105.524

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.