MMsINC Database Search


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MMsINC code: MMs03729367

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1C(O)=C(c2c(cccc2)C1=O)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C26H24N2O3/c1-17-8-11-20(14-18(17)2)27-15-24-22-6-4-5-7-23(22)25(29)28(26(24)30)16-19-9-12-21(31-3)13-10-19/h4-15,30H,16H2,1-3H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.333 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.51017	SlogP: 5.86354	Reactive groups: 0

Topological Properties
Globularity: 0.108251	Sterimol/B1: 3.25443	Sterimol/B2: 4.24074	Sterimol/B3: 4.64824
Sterimol/B4: 9.07425	Sterimol/L: 18.8239

Surface and Volume Properties
Accessible surface: 705.16	Positive charged surface: 444.317	Negative charged surface: 260.843	Volume: 408.375
Hydrophobic surface: 626.969	Hydrophilic surface: 78.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.