MMsINC Database Search


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MMsINC code: MMs02720704

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O\1c2c(C=C(/C/1=N\c1ccccc1OC)c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C23H17N3O2/c1-27-21-13-7-5-11-19(21)26-23-16(14-15-8-2-6-12-20(15)28-23)22-24-17-9-3-4-10-18(17)25-22/h2-14H,1H3,(H,24,25)/b26-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.137 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.76902	SlogP: 5.2347	Reactive groups: 0

Topological Properties
Globularity: 0.115069	Sterimol/B1: 2.27145	Sterimol/B2: 3.31755	Sterimol/B3: 5.34162
Sterimol/B4: 8.45348	Sterimol/L: 15.6434

Surface and Volume Properties
Accessible surface: 572.513	Positive charged surface: 357.405	Negative charged surface: 215.108	Volume: 347.875
Hydrophobic surface: 509.413	Hydrophilic surface: 63.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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.