MMsINC Database Search


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MMsINC code: MMs01718794

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C(NC2=O)CCc2ccccc2)c1C

InChI:

InChI=1/C17H19N3O3/c1-11-14(12(2)23-19-11)10-20-16(21)15(18-17(20)22)9-8-13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.932 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.10666	SlogP: 2.61101	Reactive groups: 0

Topological Properties
Globularity: 0.0518763	Sterimol/B1: 2.04851	Sterimol/B2: 3.39789	Sterimol/B3: 3.52322
Sterimol/B4: 7.20763	Sterimol/L: 16.7377

Surface and Volume Properties
Accessible surface: 543.23	Positive charged surface: 319.627	Negative charged surface: 223.603	Volume: 299.625
Hydrophobic surface: 432.639	Hydrophilic surface: 110.591

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