MMsINC Database Search


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MMsINC code: MMs02233897

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(Cc1c(c-2n(CCc3c-2cccc3)c1C)COC(=O)NC)C(=O)NC

InChI:

InChI=1/C19H23N3O4/c1-12-15(10-25-18(23)20-2)16(11-26-19(24)21-3)17-14-7-5-4-6-13(14)8-9-22(12)17/h4-7H,8-11H2,1-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5664 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.06045	SlogP: 3.53079	Reactive groups: 0

Topological Properties
Globularity: 0.0659571	Sterimol/B1: 2.06496	Sterimol/B2: 3.2015	Sterimol/B3: 3.4986
Sterimol/B4: 11.1245	Sterimol/L: 15.9304

Surface and Volume Properties
Accessible surface: 642.532	Positive charged surface: 471.328	Negative charged surface: 171.203	Volume: 344.625
Hydrophobic surface: 496.012	Hydrophilic surface: 146.52

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

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.