MMsINC Database Search


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MMsINC code: MMs00766638

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C1NN(C2C1C(=O)N(C)C2=O)Cc1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-22-19(24)16-17(14-8-10-15(26-2)11-9-14)21-23(18(16)20(22)25)12-13-6-4-3-5-7-13/h3-11,16-18,21H,12H2,1-2H3/t16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.549 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.04301	SlogP: 2.102	Reactive groups: 0

Topological Properties
Globularity: 0.177683	Sterimol/B1: 2.20465	Sterimol/B2: 2.28734	Sterimol/B3: 6.57274
Sterimol/B4: 8.27214	Sterimol/L: 15.9698

Surface and Volume Properties
Accessible surface: 585.016	Positive charged surface: 398.664	Negative charged surface: 186.352	Volume: 331.625
Hydrophobic surface: 511.244	Hydrophilic surface: 73.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.