MMsINC Database Search


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MMsINC code: MMs00198637

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C24H18N2O4/c25-13-16-5-7-17(8-6-16)18-9-11-20(12-10-18)30-15-19(27)14-26-23(28)21-3-1-2-4-22(21)24(26)29/h1-12,19,27H,14-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.696 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.35422	SlogP: 3.26118	Reactive groups: 0

Topological Properties
Globularity: 0.0259381	Sterimol/B1: 3.22713	Sterimol/B2: 3.8884	Sterimol/B3: 4.23804
Sterimol/B4: 4.74282	Sterimol/L: 24.1983

Surface and Volume Properties
Accessible surface: 673.499	Positive charged surface: 348.572	Negative charged surface: 315.828	Volume: 374.75
Hydrophobic surface: 484.668	Hydrophilic surface: 188.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.