MMsINC Database Search


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MMsINC code: MMs00173066

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ncccc1C)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2/c1-12-5-7-15(8-6-12)21-11-14(10-16(21)22)18(23)20-17-13(2)4-3-9-19-17/h3-9,14H,10-11H2,1-2H3,(H,19,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8391 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -2.95216	SlogP: 2.69004	Reactive groups: 0

Topological Properties
Globularity: 0.0215675	Sterimol/B1: 2.89532	Sterimol/B2: 3.08776	Sterimol/B3: 4.17078
Sterimol/B4: 4.95341	Sterimol/L: 18.2864

Surface and Volume Properties
Accessible surface: 572.85	Positive charged surface: 364.067	Negative charged surface: 208.783	Volume: 301.875
Hydrophobic surface: 492.506	Hydrophilic surface: 80.344

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.