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MMsINC code: MMs01336478

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1CCN(CC1)C(=O)C1C(NC(=O)NC1=C)c1cc(ccc1C)C

InChI:

InChI=1/C18H23N3O3/c1-11-4-5-12(2)14(10-11)16-15(13(3)19-18(23)20-16)17(22)21-6-8-24-9-7-21/h4-5,10,15-16H,3,6-9H2,1-2H3,(H2,19,20,23)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5745 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.14523	SlogP: 1.74154	Reactive groups: 1

Topological Properties
Globularity: 0.170373	Sterimol/B1: 3.34782	Sterimol/B2: 4.04532	Sterimol/B3: 4.89068
Sterimol/B4: 6.37886	Sterimol/L: 15.1987

Surface and Volume Properties
Accessible surface: 548.333	Positive charged surface: 375.729	Negative charged surface: 172.604	Volume: 316.125
Hydrophobic surface: 412.427	Hydrophilic surface: 135.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.