MMsINC Database Search


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MMsINC code: MMs00369274

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-16-9-14(12-20(16)15-6-2-1-3-7-15)17(22)19-11-13-5-4-8-18-10-13/h1-8,10,14H,9,11-12H2,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9177 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -1.95055	SlogP: 2.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0310286	Sterimol/B1: 3.25182	Sterimol/B2: 3.51353	Sterimol/B3: 3.5769
Sterimol/B4: 4.53612	Sterimol/L: 18.5513

Surface and Volume Properties
Accessible surface: 548.167	Positive charged surface: 357.773	Negative charged surface: 190.394	Volume: 284.375
Hydrophobic surface: 451.909	Hydrophilic surface: 96.258

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.