MMsINC Database Search


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MMsINC code: MMs01276572

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)NC(CC)C)C2=O)c2c1cccc2

InChI:

InChI=1/C17H21N3O4/c1-3-11(2)18-14(21)10-20-15(22)17(19-16(20)23)8-9-24-13-7-5-4-6-12(13)17/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,19,23)/t11-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.708 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.23214	SlogP: 1.4424	Reactive groups: 0

Topological Properties
Globularity: 0.107328	Sterimol/B1: 2.99388	Sterimol/B2: 4.01053	Sterimol/B3: 5.03611
Sterimol/B4: 5.93496	Sterimol/L: 15.1795

Surface and Volume Properties
Accessible surface: 566.247	Positive charged surface: 375.703	Negative charged surface: 190.545	Volume: 310.25
Hydrophobic surface: 397.746	Hydrophilic surface: 168.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.