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MMsINC code: MMs01180154

Type: Tautomer
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(C(=O)C1CC1CN(C(=O)c1n(cnc1)C)C1CCCCC1)CC

InChI:

InChI=1/C18H27N3O3/c1-3-24-18(23)15-9-13(15)11-21(14-7-5-4-6-8-14)17(22)16-10-19-12-20(16)2/h10,12-15H,3-9,11H2,1-2H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=717.382 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.46611	SlogP: 2.7534	Reactive groups: 0

Topological Properties
Globularity: 0.122464	Sterimol/B1: 3.5983	Sterimol/B2: 3.77604	Sterimol/B3: 4.4787
Sterimol/B4: 6.4136	Sterimol/L: 15.5841

Surface and Volume Properties
Accessible surface: 579.212	Positive charged surface: 429.325	Negative charged surface: 149.887	Volume: 324.75
Hydrophobic surface: 449.073	Hydrophilic surface: 130.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01180153
COMGENEX-ZINC06677662