MMsINC Database Search


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MMsINC code: MMs01949454

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1)-c1c(N2Cc2ccccc2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.838 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.53266	SlogP: 5.1861	Reactive groups: 0

Topological Properties
Globularity: 0.0515804	Sterimol/B1: 2.20598	Sterimol/B2: 2.2344	Sterimol/B3: 5.07047
Sterimol/B4: 10.0103	Sterimol/L: 16.2264

Surface and Volume Properties
Accessible surface: 621.273	Positive charged surface: 358.401	Negative charged surface: 262.873	Volume: 351.75
Hydrophobic surface: 525.069	Hydrophilic surface: 96.204

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

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Ions/Tautomers related molecules: no related molecules available.