MMsINC Database Search


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MMsINC code: MMs00152584

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

O=C1NC(C(C(OC(C(C)(C)C)C)=O)=C(N1)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H29N3O3/c1-12-16(18(24)26-13(2)20(3,4)5)17(22-19(25)21-12)14-8-10-15(11-9-14)23(6)7/h8-11,13,17H,1-7H3,(H2,21,22,25)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.503 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -3.7047	SlogP: 3.4538	Reactive groups: 0

Topological Properties
Globularity: 0.222219	Sterimol/B1: 2.43833	Sterimol/B2: 3.74828	Sterimol/B3: 5.55571
Sterimol/B4: 9.38754	Sterimol/L: 13.3034

Surface and Volume Properties
Accessible surface: 599.792	Positive charged surface: 422.619	Negative charged surface: 177.173	Volume: 366.25
Hydrophobic surface: 428.485	Hydrophilic surface: 171.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.