MMsINC Database Search


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MMsINC code: MMs00867784

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CCNC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H22N2O4/c1-13-10-14(2)12-16(11-13)27-9-8-22-19(24)15(3)23-20(25)17-6-4-5-7-18(17)21(23)26/h4-7,10-12,15H,8-9H2,1-3H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.803 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.22707	SlogP: 2.48314	Reactive groups: 0

Topological Properties
Globularity: 0.0352836	Sterimol/B1: 2.26712	Sterimol/B2: 4.01049	Sterimol/B3: 4.04829
Sterimol/B4: 7.09179	Sterimol/L: 19.6934

Surface and Volume Properties
Accessible surface: 664.386	Positive charged surface: 405.021	Negative charged surface: 259.365	Volume: 354
Hydrophobic surface: 542.02	Hydrophilic surface: 122.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.