MMsINC Database Search


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MMsINC code: MMs00800421

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2)cccc3)C1=O)c1ccccc1

InChI:

InChI=1/C24H20N2O3/c27-23-24(28,20-16-25-21-12-6-4-10-18(20)21)19-11-5-7-13-22(19)26(23)14-15-29-17-8-2-1-3-9-17/h1-13,16,25,28H,14-15H2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.231 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.30336	SlogP: 4.1409	Reactive groups: 0

Topological Properties
Globularity: 0.153893	Sterimol/B1: 3.53298	Sterimol/B2: 4.28396	Sterimol/B3: 4.70515
Sterimol/B4: 7.2069	Sterimol/L: 17.2293

Surface and Volume Properties
Accessible surface: 635.939	Positive charged surface: 355.945	Negative charged surface: 277.721	Volume: 369.875
Hydrophobic surface: 539	Hydrophilic surface: 96.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.