MMsINC Database Search


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MMsINC code: MMs01771260

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

Oc1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/C=C/c2ccccc2)cc1

InChI:

InChI=1/C24H20N2O3/c27-21-16-14-20(15-17-21)25-24(29)22(13-7-10-18-8-3-1-4-9-18)26-23(28)19-11-5-2-6-12-19/h1-17,27H,(H,25,29)(H,26,28)/b10-7+,22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.561 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.32403	SlogP: 4.358	Reactive groups: 0

Topological Properties
Globularity: 0.0427031	Sterimol/B1: 3.38757	Sterimol/B2: 3.58015	Sterimol/B3: 3.67819
Sterimol/B4: 10.5912	Sterimol/L: 18.8669

Surface and Volume Properties
Accessible surface: 694.074	Positive charged surface: 361.308	Negative charged surface: 332.765	Volume: 375.375
Hydrophobic surface: 574.82	Hydrophilic surface: 119.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.