MMsINC Database Search


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MMsINC code: MMs00641443

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

o1c2ncnc(NCc3occc3)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17N3O2/c1-3-8-16(9-4-1)19-20-22(24-14-18-12-7-13-27-18)25-15-26-23(20)28-21(19)17-10-5-2-6-11-17/h1-13,15H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2093 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -8.94632	SlogP: 6.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0807471	Sterimol/B1: 2.51575	Sterimol/B2: 3.41725	Sterimol/B3: 3.57742
Sterimol/B4: 10.234	Sterimol/L: 15.6431

Surface and Volume Properties
Accessible surface: 613.425	Positive charged surface: 376.904	Negative charged surface: 231.803	Volume: 353.875
Hydrophobic surface: 499.501	Hydrophilic surface: 113.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.