MMsINC Database Search


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MMsINC code: MMs01242322

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(N(C(=O)c2cc(ccc2)C)CCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C25H22N2O4/c1-17-7-5-8-18(15-17)23(28)26(19-9-6-10-20(16-19)31-2)13-14-27-24(29)21-11-3-4-12-22(21)25(27)30/h3-12,15-16H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.87 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.11737	SlogP: 3.94662	Reactive groups: 0

Topological Properties
Globularity: 0.0334711	Sterimol/B1: 2.19005	Sterimol/B2: 2.56626	Sterimol/B3: 3.87438
Sterimol/B4: 11.9676	Sterimol/L: 18.4465

Surface and Volume Properties
Accessible surface: 664.502	Positive charged surface: 406.714	Negative charged surface: 257.788	Volume: 393.25
Hydrophobic surface: 574.421	Hydrophilic surface: 90.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.