MMsINC Database Search


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MMsINC code: MMs01607967

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NCC(C)C)C(=O)NC1(CCc1ccccc1)C

InChI:

InChI=1/C18H25N3O3/c1-13(2)11-19-15(22)12-21-16(23)18(3,20-17(21)24)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,22)(H,20,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8765 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.29616	SlogP: 1.70187	Reactive groups: 0

Topological Properties
Globularity: 0.0396758	Sterimol/B1: 3.00401	Sterimol/B2: 3.27158	Sterimol/B3: 4.26898
Sterimol/B4: 5.11125	Sterimol/L: 20.1419

Surface and Volume Properties
Accessible surface: 623.413	Positive charged surface: 393.618	Negative charged surface: 229.795	Volume: 332.875
Hydrophobic surface: 437.072	Hydrophilic surface: 186.341

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.