MMsINC Database Search


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MMsINC code: MMs02797903

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1ccccc1OC

InChI:

InChI=1/C17H19N3O3/c1-22-15-7-3-2-6-14(15)19-16-13(5-4-8-18-16)17(21)20-9-11-23-12-10-20/h2-8H,9-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.772 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.44032	SlogP: 2.3062	Reactive groups: 0

Topological Properties
Globularity: 0.0781113	Sterimol/B1: 2.3322	Sterimol/B2: 3.84428	Sterimol/B3: 3.93194
Sterimol/B4: 9.41228	Sterimol/L: 14.0229

Surface and Volume Properties
Accessible surface: 553.561	Positive charged surface: 422.27	Negative charged surface: 131.29	Volume: 295.25
Hydrophobic surface: 496.531	Hydrophilic surface: 57.03

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.