MMsINC Database Search


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MMsINC code: MMs03011946

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CCCC)c1ccc(cc1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C17H20N2O3/c1-3-4-10-22-15-8-7-13(11-16(15)21-2)17(20)19-14-6-5-9-18-12-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9954 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.24169	SlogP: 3.5214	Reactive groups: 0

Topological Properties
Globularity: 0.0139201	Sterimol/B1: 2.60406	Sterimol/B2: 2.74647	Sterimol/B3: 3.24291
Sterimol/B4: 7.68138	Sterimol/L: 19.402

Surface and Volume Properties
Accessible surface: 590.598	Positive charged surface: 437.517	Negative charged surface: 153.081	Volume: 298.375
Hydrophobic surface: 499.387	Hydrophilic surface: 91.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.