MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01164556

Type: Neutral
Formula: C₂₀H₂₇N₃O₄

SMILES:

O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C20H27N3O4/c1-6-7-16(24)21-15-10-8-14(9-11-15)18-17(19(25)27-12(2)3)13(4)23(5)20(26)22-18/h8-12,18H,6-7H2,1-5H3,(H,21,24)(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8964 kcal/mol

Physical Properties
Molecular Weight: 373.453 g/mol	logS: -3.99243	SlogP: 3.4424	Reactive groups: 0

Topological Properties
Globularity: 0.124838	Sterimol/B1: 3.10679	Sterimol/B2: 4.82279	Sterimol/B3: 5.17974
Sterimol/B4: 7.90837	Sterimol/L: 16.7057

Surface and Volume Properties
Accessible surface: 646.038	Positive charged surface: 455.357	Negative charged surface: 190.681	Volume: 365.875
Hydrophobic surface: 460.419	Hydrophilic surface: 185.619

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.