MMsINC Database Search


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MMsINC code: MMs01336477

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5845 kcal/mol

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

Topological Properties
Globularity: 0.157389	Sterimol/B1: 3.75463	Sterimol/B2: 4.55944	Sterimol/B3: 4.94414
Sterimol/B4: 5.583	Sterimol/L: 14.9338

Surface and Volume Properties
Accessible surface: 549.557	Positive charged surface: 370.964	Negative charged surface: 178.594	Volume: 317.625
Hydrophobic surface: 408.833	Hydrophilic surface: 140.724

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.