MMsINC Database Search


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MMsINC code: MMs00081596

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H23N3O3/c1-3-22-16(21)19-10-8-18(9-11-19)12-15(20)17-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2207 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.57823	SlogP: 1.70762	Reactive groups: 0

Topological Properties
Globularity: 0.049808	Sterimol/B1: 2.13532	Sterimol/B2: 3.23183	Sterimol/B3: 4.26232
Sterimol/B4: 7.59413	Sterimol/L: 18.6629

Surface and Volume Properties
Accessible surface: 593.405	Positive charged surface: 446.289	Negative charged surface: 147.116	Volume: 302.25
Hydrophobic surface: 497.647	Hydrophilic surface: 95.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00081597
ASINEX-ZINC00140285