MMsINC Database Search


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MMsINC code: MMs02948947

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)NNC(=O)CNC(=O)C1CCCCC1

InChI:

InChI=1/C17H23N3O4/c1-24-14-9-7-13(8-10-14)17(23)20-19-15(21)11-18-16(22)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,22)(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.761 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.89297	SlogP: 1.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0133968	Sterimol/B1: 1.969	Sterimol/B2: 2.84021	Sterimol/B3: 3.3337
Sterimol/B4: 6.98014	Sterimol/L: 20.674

Surface and Volume Properties
Accessible surface: 617.15	Positive charged surface: 432.187	Negative charged surface: 184.963	Volume: 319.125
Hydrophobic surface: 461.404	Hydrophilic surface: 155.746

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.