MMsINC Database Search


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MMsINC code: MMs02782473

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1cc(C)c(cc1C)\C=C\1/C(=O)N(Cc2ccccc2)C(=O)NC/1=O

InChI:

InChI=1/C21H20N2O4/c1-13-10-18(27-3)14(2)9-16(13)11-17-19(24)22-21(26)23(20(17)25)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,24,26)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1063 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.15778	SlogP: 3.24044	Reactive groups: 0

Topological Properties
Globularity: 0.215155	Sterimol/B1: 2.14377	Sterimol/B2: 4.75512	Sterimol/B3: 6.58306
Sterimol/B4: 7.66973	Sterimol/L: 15.2447

Surface and Volume Properties
Accessible surface: 615.299	Positive charged surface: 401.018	Negative charged surface: 214.281	Volume: 344.75
Hydrophobic surface: 489.319	Hydrophilic surface: 125.98

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.