MMsINC Database Search


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MMsINC code: MMs01247934

Type: Neutral
Formula: C₂₅H₁₇N₃O

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C25H17N3O/c1-2-7-18(8-3-1)19-12-14-21(15-13-19)29-25-22-10-4-5-11-23(22)27-24(28-25)20-9-6-16-26-17-20/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.502 kcal/mol

Physical Properties
Molecular Weight: 375.431 g/mol	logS: -8.08229	SlogP: 6.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0580336	Sterimol/B1: 3.51764	Sterimol/B2: 3.73078	Sterimol/B3: 5.35727
Sterimol/B4: 7.7016	Sterimol/L: 18.2162

Surface and Volume Properties
Accessible surface: 646.617	Positive charged surface: 365.303	Negative charged surface: 261.902	Volume: 367.875
Hydrophobic surface: 603.084	Hydrophilic surface: 43.533

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.