MMsINC Database Search


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MMsINC code: MMs00650951

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H19N3O/c1-16-9-11-17(12-10-16)22-14-20(19-7-2-3-8-21(19)26-22)23(27)25-15-18-6-4-5-13-24-18/h2-14H,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.974 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.65133	SlogP: 4.80162	Reactive groups: 0

Topological Properties
Globularity: 0.0375708	Sterimol/B1: 2.17008	Sterimol/B2: 3.47272	Sterimol/B3: 3.93768
Sterimol/B4: 12.7238	Sterimol/L: 14.7826

Surface and Volume Properties
Accessible surface: 646.645	Positive charged surface: 373.377	Negative charged surface: 262.647	Volume: 352
Hydrophobic surface: 576.911	Hydrophilic surface: 69.734

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.