MMsINC Database Search


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MMsINC code: MMs02826139

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCn1c2c(nc1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-22-14-8-6-13(7-9-14)17(21)18-10-11-20-12-19-15-4-2-3-5-16(15)20/h2-9,12H,10-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9945 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.68944	SlogP: 2.7413	Reactive groups: 0

Topological Properties
Globularity: 0.0630016	Sterimol/B1: 2.34153	Sterimol/B2: 4.2852	Sterimol/B3: 4.45087
Sterimol/B4: 5.34466	Sterimol/L: 18.6296

Surface and Volume Properties
Accessible surface: 558.532	Positive charged surface: 362.338	Negative charged surface: 196.195	Volume: 290
Hydrophobic surface: 476.575	Hydrophilic surface: 81.957

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.