MMsINC Database Search


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MMsINC code: MMs03690609

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1C(O)=C(c2c(cccc2)C1=O)\C=N\c1ccccc1

InChI:

InChI=1/C24H20N2O3/c1-29-19-13-11-17(12-14-19)16-26-23(27)21-10-6-5-9-20(21)22(24(26)28)15-25-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.968 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.56233	SlogP: 5.2467	Reactive groups: 0

Topological Properties
Globularity: 0.0841994	Sterimol/B1: 2.19755	Sterimol/B2: 2.85236	Sterimol/B3: 5.94932
Sterimol/B4: 9.85552	Sterimol/L: 17.14

Surface and Volume Properties
Accessible surface: 654.365	Positive charged surface: 407.055	Negative charged surface: 247.31	Volume: 370.75
Hydrophobic surface: 575.813	Hydrophilic surface: 78.552

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.