MMsINC Database Search


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MMsINC code: MMs02197127

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(N(C(=O)c2ccccc2C)CCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.221 kcal/mol

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

Topological Properties
Globularity: 0.0716858	Sterimol/B1: 2.3234	Sterimol/B2: 3.10177	Sterimol/B3: 6.03992
Sterimol/B4: 9.33631	Sterimol/L: 18.5303

Surface and Volume Properties
Accessible surface: 658.721	Positive charged surface: 413.373	Negative charged surface: 245.348	Volume: 395.25
Hydrophobic surface: 576.178	Hydrophilic surface: 82.543

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.