MMsINC Database Search


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MMsINC code: MMs01673270

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(CCNC(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C(C)C)C

InChI:

InChI=1/C20H26N2O3/c1-14(2)19(20(24)21-11-12-25-3)22-18(23)13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,14,19H,11-13H2,1-3H3,(H,21,24)(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2814 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.51632	SlogP: 2.28567	Reactive groups: 0

Topological Properties
Globularity: 0.078314	Sterimol/B1: 2.45812	Sterimol/B2: 3.28578	Sterimol/B3: 4.41974
Sterimol/B4: 8.47294	Sterimol/L: 17.9641

Surface and Volume Properties
Accessible surface: 630.471	Positive charged surface: 444.106	Negative charged surface: 178.532	Volume: 348.625
Hydrophobic surface: 531.587	Hydrophilic surface: 98.884

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.