MMsINC Database Search


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MMsINC code: MMs02004555

Type: Neutral
Formula: C₂₃H₂₃N₃O₅

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C23H23N3O5/c1-30-20-9-5-3-7-18(20)24-23(29)22(28)17-14-26(19-8-4-2-6-16(17)19)15-21(27)25-10-12-31-13-11-25/h2-9,14H,10-13,15H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.882 kcal/mol

Physical Properties
Molecular Weight: 421.453 g/mol	logS: -4.27857	SlogP: 2.5965	Reactive groups: 0

Topological Properties
Globularity: 0.0670901	Sterimol/B1: 2.29434	Sterimol/B2: 5.33032	Sterimol/B3: 5.42862
Sterimol/B4: 7.60167	Sterimol/L: 17.3465

Surface and Volume Properties
Accessible surface: 707.111	Positive charged surface: 483.743	Negative charged surface: 218.044	Volume: 393.125
Hydrophobic surface: 588.636	Hydrophilic surface: 118.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.