MMsINC Database Search


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MMsINC code: MMs02041559

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1N(CCN(CC)C1=O)CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H17N3O3/c1-2-16-8-9-17(14(20)13(16)19)10-12(18)15-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8056 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.19618	SlogP: 0.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0547416	Sterimol/B1: 3.46422	Sterimol/B2: 3.992	Sterimol/B3: 4.026
Sterimol/B4: 4.17994	Sterimol/L: 16.8193

Surface and Volume Properties
Accessible surface: 514.313	Positive charged surface: 337.971	Negative charged surface: 176.341	Volume: 260.5
Hydrophobic surface: 378.903	Hydrophilic surface: 135.41

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: no related molecules available.