MMsINC Database Search


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MMsINC code: MMs02082724

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C14H17N3O4/c15-12(18)9-3-5-10(6-4-9)17-14(20)13(19)16-8-11-2-1-7-21-11/h3-6,11H,1-2,7-8H2,(H2,15,18)(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3089 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.70668	SlogP: 0.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0260061	Sterimol/B1: 2.35061	Sterimol/B2: 2.77627	Sterimol/B3: 4.38249
Sterimol/B4: 5.15633	Sterimol/L: 18.8446

Surface and Volume Properties
Accessible surface: 543.168	Positive charged surface: 363.866	Negative charged surface: 179.302	Volume: 266.375
Hydrophobic surface: 332.886	Hydrophilic surface: 210.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.