MMsINC Database Search


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MMsINC code: MMs00667003

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(CCn1c2c(c3nc4c(nc13)cccc4)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H19N3O2/c1-27-20-12-6-7-13-21(20)28-15-14-26-19-11-5-2-8-16(19)22-23(26)25-18-10-4-3-9-17(18)24-22/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.358 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.28819	SlogP: 5.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0956275	Sterimol/B1: 2.57077	Sterimol/B2: 5.73627	Sterimol/B3: 6.93815
Sterimol/B4: 7.91328	Sterimol/L: 16.4583

Surface and Volume Properties
Accessible surface: 653.316	Positive charged surface: 412.686	Negative charged surface: 235.4	Volume: 359.375
Hydrophobic surface: 600.056	Hydrophilic surface: 53.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.