MMsINC Database Search


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MMsINC code: MMs00586524

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC2CC(=O)N(C(C)C)C2=O)cc1

InChI:

InChI=1/C17H23N3O3/c1-12(2)20-16(21)11-15(17(20)22)18-13-3-5-14(6-4-13)19-7-9-23-10-8-19/h3-6,12,15,18H,7-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.55 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.5393	SlogP: 1.471	Reactive groups: 0

Topological Properties
Globularity: 0.0525154	Sterimol/B1: 2.63497	Sterimol/B2: 3.84695	Sterimol/B3: 4.06048
Sterimol/B4: 5.8775	Sterimol/L: 16.9418

Surface and Volume Properties
Accessible surface: 567.689	Positive charged surface: 402.312	Negative charged surface: 165.377	Volume: 309.875
Hydrophobic surface: 427.401	Hydrophilic surface: 140.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.